@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446174 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 8.0717 -14.5089 -2.1013 O.2 1 noname -0.2922 2 C1 7.1017 -13.9709 -1.5232 C.2 1 noname 0.0280 3 N1 5.9157 -14.5698 -1.6982 N.3 1 noname -0.0838 4 C2 7.2897 -12.8389 -0.6992 C.2 1 noname 0.0332 5 C3 8.5226 -12.3058 -0.3332 C.2 1 noname 0.0014 6 C4 6.3557 -12.0459 -0.0232 C.2 1 noname 0.0566 7 N2 8.3155 -11.2939 0.5337 N.3 1 noname -0.0099 8 N3 9.7184 -12.7518 -0.7562 N.3 1 noname -0.1241 9 N4 7.0386 -11.1519 0.7117 N.2 1 noname -0.3322 10 C5 4.9447 -12.0499 -0.0602 C.2 1 noname -0.0002 11 C6 9.3114 -10.4818 1.1787 C.3 1 noname -0.0119 12 C7 4.2087 -11.8758 1.1297 C.2 1 noname 0.0227 13 C8 4.2247 -12.1528 -1.2691 C.2 1 noname -0.0019 14 C9 10.2404 -11.3457 2.0557 C.3 1 noname -0.0421 15 C10 10.1454 -9.7098 0.1358 C.3 1 noname -0.0421 16 C11 8.6494 -9.4358 2.1027 C.3 1 noname -0.0421 17 N5 2.8537 -11.8548 1.1018 N.2 1 noname -0.2395 18 C12 2.8177 -12.1308 -1.2780 C.2 1 noname 0.0076 19 C13 2.1387 -11.9797 -0.0431 C.2 1 noname 0.0409 20 C14 2.0767 -12.2517 -2.4709 C.2 1 noname -0.0385 21 C15 0.7337 -11.9537 -0.0110 C.2 1 noname -0.0144 22 C16 0.6717 -12.2267 -2.4309 C.2 1 noname -0.0592 23 C17 0.0017 -12.0786 -1.2039 C.2 1 noname -0.0510 24 H1 5.1267 -14.2468 -1.2402 H 1 noname 0.1274 25 H2 5.8567 -15.3507 -2.2691 H 1 noname 0.1274 26 H3 9.7614 -13.4997 -1.3761 H 1 noname 0.1256 27 H4 10.5333 -12.3318 -0.4461 H 1 noname 0.1256 28 H5 4.6886 -11.7738 2.0257 H 1 noname 0.0846 29 H6 4.7306 -12.2388 -2.1540 H 1 noname 0.0637 30 H7 10.9393 -10.7067 2.5977 H 1 noname 0.0253 31 H8 9.6454 -11.9107 2.7737 H 1 noname 0.0253 32 H9 10.8103 -12.0417 1.4418 H 1 noname 0.0253 33 H10 10.8493 -9.0478 0.6408 H 1 noname 0.0253 34 H11 10.7063 -10.3998 -0.4940 H 1 noname 0.0253 35 H12 9.4834 -9.1128 -0.4930 H 1 noname 0.0253 36 H13 9.4134 -8.8228 2.5827 H 1 noname 0.0253 37 H14 7.9915 -8.7908 1.5198 H 1 noname 0.0253 38 H15 8.0634 -9.9408 2.8717 H 1 noname 0.0253 39 H16 2.5517 -12.3597 -3.3688 H 1 noname 0.0629 40 H17 0.2427 -11.8446 0.8769 H 1 noname 0.0645 41 H18 0.1367 -12.3166 -3.2958 H 1 noname 0.0622 42 H19 -1.0182 -12.0616 -1.1799 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 24 1 5 3 25 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 26 1 15 8 27 1 16 10 12 1 17 10 13 2 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 2 22 12 28 1 23 13 18 1 24 13 29 1 25 14 30 1 26 14 31 1 27 14 32 1 28 15 33 1 29 15 34 1 30 15 35 1 31 16 36 1 32 16 37 1 33 16 38 1 34 17 19 1 35 18 20 2 36 18 19 1 37 19 21 2 38 20 22 1 39 20 39 1 40 21 23 1 41 21 40 1 42 22 23 2 43 22 41 1 44 23 42 1 @SUBSTRUCTURE 1 noname 1