@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439725 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 13.5434 -6.3950 -0.8091 S.3 1 noname -0.1495 2 C1 12.3244 -5.4980 -1.6660 C.2 1 noname 0.1124 3 C2 14.1334 -6.8700 -2.3620 C.2 1 noname 0.0468 4 N1 12.3803 -5.5689 -3.0069 N.2 1 noname -0.1908 5 N2 11.3603 -4.7620 -1.0770 N.3 1 noname -0.0896 6 C3 13.3944 -6.3389 -3.4160 C.2 1 noname 0.0348 7 C4 15.2363 -7.7019 -2.6069 C.2 1 noname 0.0013 8 C5 11.1963 -4.6079 0.2549 C.2 1 noname 0.1463 9 C6 13.7383 -6.6279 -4.7429 C.2 1 noname -0.0043 10 C7 15.6142 -8.0138 -3.9389 C.2 1 noname -0.0246 11 O1 11.9462 -5.1459 1.1010 O.2 1 noname -0.2689 12 C8 10.0912 -3.7649 0.7280 C.3 1 noname 0.0729 13 C9 14.8433 -7.4618 -4.9959 C.2 1 noname -0.0294 14 C10 16.7371 -8.8548 -4.2058 C.2 1 noname -0.0428 15 N3 10.1982 -2.3818 0.2111 N.3 1 noname -0.2949 16 C11 16.7731 -9.7137 -5.3297 C.2 1 noname 0.0051 17 C12 17.8731 -8.8707 -3.3617 C.2 1 noname -0.0326 18 C13 8.9192 -1.6758 0.4381 C.3 1 noname -0.0013 19 C14 11.3011 -1.6478 0.8751 C.3 1 noname -0.0013 20 N4 17.8491 -10.5036 -5.5677 N.2 1 noname -0.2659 21 C15 18.9750 -9.6977 -3.6317 C.2 1 noname -0.0341 22 C16 8.9691 -0.2628 -0.1607 C.3 1 noname -0.0403 23 C17 11.4331 -0.2328 0.2941 C.3 1 noname -0.0403 24 C18 18.9380 -10.5226 -4.7646 C.2 1 noname 0.0225 25 C19 10.1161 0.5351 0.4713 C.3 1 noname -0.0509 26 N5 19.9640 -11.3285 -5.0646 N.3 1 noname -0.1196 27 H1 10.7353 -4.3029 -1.6569 H 1 noname 0.1395 28 H2 15.7492 -8.0828 -1.8109 H 1 noname 0.0644 29 H3 13.1972 -6.2368 -5.5149 H 1 noname 0.0646 30 H4 9.1632 -4.2158 0.3721 H 1 noname 0.0527 31 H5 10.0732 -3.7548 1.8190 H 1 noname 0.0527 32 H6 15.0882 -7.6528 -5.9688 H 1 noname 0.0629 33 H7 15.9831 -9.7617 -5.9746 H 1 noname 0.0846 34 H8 17.9150 -8.2657 -2.5417 H 1 noname 0.0630 35 H9 8.1081 -2.2227 -0.0457 H 1 noname 0.0430 36 H10 8.7101 -1.6097 1.5082 H 1 noname 0.0430 37 H11 12.2451 -2.1688 0.7132 H 1 noname 0.0430 38 H12 11.1161 -1.5817 1.9491 H 1 noname 0.0430 39 H13 19.7870 -9.6946 -3.0137 H 1 noname 0.0656 40 H14 8.0241 0.2472 0.0302 H 1 noname 0.0279 41 H15 9.1250 -0.3327 -1.2376 H 1 noname 0.0279 42 H16 12.2340 0.2982 0.8082 H 1 noname 0.0279 43 H17 11.6740 -0.2998 -0.7677 H 1 noname 0.0279 44 H18 10.1940 1.5092 -0.0106 H 1 noname 0.0267 45 H19 9.9180 0.6772 1.5353 H 1 noname 0.0267 46 H20 20.7489 -11.3505 -4.4965 H 1 noname 0.1257 47 H21 19.9179 -11.8915 -5.8525 H 1 noname 0.1257 @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 27 1 10 6 9 1 11 7 10 2 12 7 28 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 29 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 30 1 21 12 31 1 22 13 32 1 23 14 16 2 24 14 17 1 25 15 18 1 26 15 19 1 27 16 20 1 28 16 33 1 29 17 21 2 30 17 34 1 31 18 22 1 32 18 35 1 33 18 36 1 34 19 23 1 35 19 37 1 36 19 38 1 37 20 24 2 38 21 24 1 39 21 39 1 40 22 25 1 41 22 40 1 42 22 41 1 43 23 25 1 44 23 42 1 45 23 43 1 46 24 26 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 @SUBSTRUCTURE 1 noname 1