@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439724 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 12.2387 -8.6019 -4.1588 S.3 1 noname -0.1497 2 C1 13.0737 -7.2818 -3.3958 C.2 1 noname 0.1124 3 C2 13.7727 -9.0588 -4.8078 C.2 1 noname 0.0466 4 N1 14.3957 -7.2147 -3.6267 N.2 1 noname -0.1910 5 N2 12.4846 -6.3547 -2.6117 N.3 1 noname -0.0929 6 C3 14.8057 -8.2088 -4.4218 C.2 1 noname 0.0347 7 C4 14.0217 -10.1568 -5.6448 C.2 1 noname 0.0012 8 C5 11.1695 -6.3096 -2.3036 C.2 1 noname 0.1389 9 C6 16.1167 -8.4357 -4.8627 C.2 1 noname -0.0043 10 C7 15.3367 -10.4168 -6.1118 C.2 1 noname -0.0246 11 O1 10.3425 -7.1446 -2.7376 O.2 1 noname -0.2741 12 C8 10.6875 -5.2356 -1.4286 C.3 1 noname 0.0228 13 C9 16.3737 -9.5358 -5.7027 C.2 1 noname -0.0294 14 C10 15.6076 -11.5298 -6.9648 C.2 1 noname -0.0428 15 C11 11.3234 -5.3215 -0.0285 C.3 1 noname -0.0321 16 C12 14.8776 -12.7368 -6.8687 C.2 1 noname 0.0051 17 C13 16.6226 -11.4818 -7.9507 C.2 1 noname -0.0326 18 C14 10.7704 -4.2234 0.8965 C.3 1 noname -0.0013 19 N3 15.1505 -13.7838 -7.6867 N.2 1 noname -0.2659 20 C15 16.8856 -12.5798 -8.7847 C.2 1 noname -0.0341 21 N4 10.8943 -2.8673 0.3185 N.3 1 noname -0.3032 22 C16 16.1185 -13.7437 -8.6307 C.2 1 noname 0.0225 23 C17 10.1253 -1.9162 1.1496 C.3 1 noname -0.0018 24 C18 12.3093 -2.4433 0.2416 C.3 1 noname -0.0018 25 N5 16.3305 -14.8157 -9.4046 N.3 1 noname -0.1196 26 C19 10.1622 -0.5081 0.5387 C.3 1 noname -0.0403 27 C20 12.4223 -1.0512 -0.3973 C.3 1 noname -0.0403 28 C21 11.6142 -0.0290 0.4137 C.3 1 noname -0.0509 29 H1 13.0536 -5.6646 -2.2376 H 1 noname 0.1394 30 H2 13.2386 -10.7528 -5.9188 H 1 noname 0.0644 31 H3 16.8737 -7.8147 -4.5767 H 1 noname 0.0646 32 H4 10.9334 -4.2755 -1.8826 H 1 noname 0.0361 33 H5 9.6034 -5.3085 -1.3285 H 1 noname 0.0361 34 H6 17.3357 -9.6947 -6.0057 H 1 noname 0.0629 35 H7 11.0913 -6.2915 0.4145 H 1 noname 0.0284 36 H8 12.4074 -5.2265 -0.1024 H 1 noname 0.0284 37 H9 14.1395 -12.8457 -6.1726 H 1 noname 0.0846 38 H10 17.1776 -10.6357 -8.0797 H 1 noname 0.0630 39 H11 9.7143 -4.4424 1.0686 H 1 noname 0.0430 40 H12 11.2903 -4.2704 1.8546 H 1 noname 0.0430 41 H13 17.6196 -12.5277 -9.4917 H 1 noname 0.0656 42 H14 9.0842 -2.2372 1.2027 H 1 noname 0.0430 43 H15 10.5362 -1.8832 2.1607 H 1 noname 0.0430 44 H16 12.8733 -3.1383 -0.3793 H 1 noname 0.0430 45 H17 12.7513 -2.4222 1.2397 H 1 noname 0.0430 46 H18 17.0224 -14.7987 -10.0836 H 1 noname 0.1257 47 H19 15.7884 -15.6097 -9.2816 H 1 noname 0.1257 48 H20 9.6072 0.1798 1.1777 H 1 noname 0.0279 49 H21 9.7001 -0.5301 -0.4492 H 1 noname 0.0279 50 H22 13.4693 -0.7471 -0.4222 H 1 noname 0.0279 51 H23 12.0372 -1.0911 -1.4163 H 1 noname 0.0279 52 H24 11.6392 0.9380 -0.0891 H 1 noname 0.0267 53 H25 12.0512 0.0729 1.4088 H 1 noname 0.0267 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 29 1 10 6 9 1 11 7 10 2 12 7 30 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 31 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 32 1 21 12 33 1 22 13 34 1 23 14 16 2 24 14 17 1 25 15 18 1 26 15 35 1 27 15 36 1 28 16 19 1 29 16 37 1 30 17 20 2 31 17 38 1 32 18 21 1 33 18 39 1 34 18 40 1 35 19 22 2 36 20 22 1 37 20 41 1 38 21 23 1 39 21 24 1 40 22 25 1 41 23 26 1 42 23 42 1 43 23 43 1 44 24 27 1 45 24 44 1 46 24 45 1 47 25 46 1 48 25 47 1 49 26 28 1 50 26 48 1 51 26 49 1 52 27 28 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1