@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442172 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 9.8827 -4.6267 3.0537 O.2 1 noname -0.2725 2 C1 9.9436 -5.6487 3.7747 C.2 1 noname 0.1362 3 N1 9.1166 -6.7226 3.5688 N.3 1 noname -0.1290 4 C2 10.9716 -5.6346 4.8318 C.3 1 noname 0.0642 5 C3 8.1395 -6.8426 2.6308 C.2 1 noname -0.0095 6 C4 9.2105 -7.9256 4.3388 C.3 1 noname 0.0150 7 C5 10.3946 -5.5236 6.1808 C.2 1 noname 0.0073 8 C6 7.5695 -8.1116 2.7028 C.2 1 noname -0.0215 9 C7 7.6555 -5.9206 1.6818 C.2 1 noname -0.0274 10 C8 8.1815 -8.9106 3.7518 C.3 1 noname -0.0125 11 N2 10.5835 -6.5346 7.0689 N.2 1 noname -0.2473 12 C9 9.6625 -4.3895 6.5829 C.2 1 noname -0.0197 13 C10 6.5294 -8.5025 1.8459 C.2 1 noname -0.0288 14 C11 6.6134 -6.2985 0.8148 C.2 1 noname -0.0335 15 C12 10.0915 -6.5145 8.3329 C.2 1 noname -0.0012 16 C13 9.1385 -4.3395 7.8849 C.2 1 noname -0.0396 17 C14 6.0484 -7.5965 0.8739 C.2 1 noname -0.0367 18 C15 9.3494 -5.4065 8.7719 C.2 1 noname -0.0264 19 C16 4.9864 -7.9544 0.0099 C.2 1 noname -0.0097 20 C17 4.7673 -9.1384 -0.6999 C.2 1 noname -0.0223 21 C18 3.8803 -7.1494 -0.2799 C.2 1 noname -0.0999 22 C19 5.4963 -10.3244 -0.9049 C.2 1 noname 0.0449 23 C20 3.5413 -9.0164 -1.3469 C.2 1 noname 0.0926 24 N3 3.0222 -7.8063 -1.0839 N.3 1 noname -0.0141 25 N4 4.9463 -11.2983 -1.6758 N.2 1 noname -0.2686 26 N5 6.7233 -10.5363 -0.4118 N.3 1 noname -0.1120 27 N6 3.0302 -10.0103 -2.1109 N.2 1 noname -0.2564 28 C21 1.7832 -7.3123 -1.5718 C.3 1 noname -0.0570 29 C22 3.7312 -11.1603 -2.2668 C.2 1 noname 0.0496 30 H1 11.6386 -4.7846 4.6758 H 1 noname 0.0427 31 H2 11.5676 -6.5446 4.7558 H 1 noname 0.0427 32 H3 10.2115 -8.3566 4.2649 H 1 noname 0.0443 33 H4 8.9665 -7.7346 5.3839 H 1 noname 0.0443 34 H5 8.0455 -4.9815 1.6149 H 1 noname 0.0639 35 H6 7.4454 -9.1996 4.5029 H 1 noname 0.0330 36 H7 8.6735 -9.7896 3.3339 H 1 noname 0.0330 37 H8 9.5115 -3.6135 5.9369 H 1 noname 0.0641 38 H9 6.1234 -9.4345 1.9409 H 1 noname 0.0632 39 H10 6.2734 -5.6195 0.1319 H 1 noname 0.0629 40 H11 10.2604 -7.3015 8.9610 H 1 noname 0.0839 41 H12 8.6034 -3.5245 8.1870 H 1 noname 0.0623 42 H13 8.9724 -5.3764 9.7190 H 1 noname 0.0638 43 H14 3.7272 -6.2083 0.0860 H 1 noname 0.0798 44 H15 7.1752 -11.3733 -0.5958 H 1 noname 0.1258 45 H16 7.1692 -9.8513 0.1071 H 1 noname 0.1258 46 H17 1.5961 -6.2992 -1.2098 H 1 noname 0.0436 47 H18 1.7991 -7.2983 -2.6628 H 1 noname 0.0436 48 H19 0.9731 -7.9613 -1.2358 H 1 noname 0.0436 49 H20 3.3531 -11.9163 -2.8388 H 1 noname 0.1062 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 30 1 8 4 31 1 9 5 8 2 10 5 9 1 11 6 10 1 12 6 32 1 13 6 33 1 14 7 11 2 15 7 12 1 16 8 13 1 17 8 10 1 18 9 14 2 19 9 34 1 20 10 35 1 21 10 36 1 22 11 15 1 23 12 16 2 24 12 37 1 25 13 17 2 26 13 38 1 27 14 17 1 28 14 39 1 29 15 18 2 30 15 40 1 31 16 18 1 32 16 41 1 33 17 19 1 34 18 42 1 35 19 20 1 36 19 21 2 37 20 22 2 38 20 23 1 39 21 24 1 40 21 43 1 41 22 25 1 42 22 26 1 43 23 27 2 44 23 24 1 45 24 28 1 46 25 29 2 47 26 44 1 48 26 45 1 49 27 29 1 50 28 46 1 51 28 47 1 52 28 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1