@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443512 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 13.8920 -11.4510 -2.4213 O.2 1 noname -0.2779 2 C1 13.0449 -11.0990 -1.5682 C.2 1 noname 0.0822 3 N1 11.8909 -10.4709 -1.9212 N.3 1 noname -0.1399 4 C2 13.3069 -11.3519 -0.2071 C.2 1 noname -0.0168 5 C3 11.4968 -10.1109 -3.1731 C.2 1 noname -0.0222 6 C4 14.5848 -11.0849 0.3298 C.2 1 noname 0.0003 7 C5 12.3018 -11.8559 0.6448 C.2 1 noname 0.0003 8 C6 12.3868 -9.6799 -4.1821 C.2 1 noname -0.0362 9 C7 10.1138 -10.1139 -3.4431 C.2 1 noname -0.0362 10 C8 14.8458 -11.3028 1.6938 C.2 1 noname -0.0073 11 C9 12.5668 -12.0758 2.0078 C.2 1 noname -0.0073 12 C10 11.9048 -9.2868 -5.4421 C.2 1 noname -0.0544 13 C11 9.6288 -9.7148 -4.7010 C.2 1 noname -0.0544 14 C12 13.8427 -11.7998 2.5459 C.2 1 noname 0.0252 15 C13 10.5237 -9.3038 -5.7020 C.2 1 noname -0.0621 16 O2 14.1547 -11.9528 3.8719 O.3 1 noname -0.1959 17 C14 13.5426 -12.8617 4.6870 C.2 1 noname 0.0257 18 C15 13.5566 -14.2397 4.4160 C.2 1 noname 0.0598 19 C16 12.8816 -12.4307 5.8561 C.2 1 noname 0.0049 20 N2 14.1076 -14.9557 3.4351 N.3 1 noname -0.0090 21 C17 12.9136 -15.1307 5.2631 C.2 1 noname 0.0871 22 C18 12.2405 -13.3746 6.6861 C.2 1 noname -0.0097 23 C19 13.8205 -16.2536 3.6601 C.2 1 noname -0.0113 24 N3 12.2675 -14.6996 6.3721 N.2 1 noname -0.2236 25 N4 13.0805 -16.3706 4.7832 N.2 1 noname -0.1811 26 C20 14.2545 -17.3136 2.8472 C.2 1 noname 0.0313 27 C21 14.0505 -18.6865 2.9832 C.2 1 noname 0.0389 28 C22 15.0284 -17.1895 1.7032 C.2 1 noname -0.0495 29 N5 14.6844 -19.3075 1.9742 N.2 1 noname -0.3207 30 C23 13.3024 -19.4225 4.0092 C.3 1 noname 0.0458 31 N6 15.2604 -18.4205 1.2253 N.3 1 noname -0.0284 32 C24 16.0244 -18.7365 0.0743 C.3 1 noname -0.0372 33 H1 11.2699 -10.2769 -1.2021 H 1 noname 0.1374 34 H2 15.3298 -10.7209 -0.2661 H 1 noname 0.0631 35 H3 11.3708 -12.0668 0.2808 H 1 noname 0.0631 36 H4 13.3908 -9.6408 -4.0020 H 1 noname 0.0639 37 H5 9.4517 -10.4068 -2.7240 H 1 noname 0.0639 38 H6 15.7717 -11.0928 2.0689 H 1 noname 0.0650 39 H7 11.8218 -12.4288 2.6099 H 1 noname 0.0650 40 H8 12.5547 -8.9798 -6.1660 H 1 noname 0.0623 41 H9 8.6247 -9.7188 -4.8860 H 1 noname 0.0623 42 H10 10.1727 -9.0118 -6.6140 H 1 noname 0.0622 43 H11 12.8585 -11.4386 6.0971 H 1 noname 0.0667 44 H12 14.6315 -14.6026 2.6991 H 1 noname 0.1545 45 H13 11.7535 -13.0666 7.5281 H 1 noname 0.0841 46 H14 15.3754 -16.3185 1.3013 H 1 noname 0.0816 47 H15 12.8304 -18.7565 4.7263 H 1 noname 0.0296 48 H16 12.5304 -20.0225 3.5273 H 1 noname 0.0296 49 H17 13.9854 -20.0835 4.5413 H 1 noname 0.0296 50 H18 16.4043 -17.8324 -0.4055 H 1 noname 0.0453 51 H19 16.8663 -19.3664 0.3614 H 1 noname 0.0453 52 H20 15.3993 -19.2784 -0.6356 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 34 1 12 7 11 2 13 7 35 1 14 8 12 1 15 8 36 1 16 9 13 2 17 9 37 1 18 10 14 2 19 10 38 1 20 11 14 1 21 11 39 1 22 12 15 2 23 12 40 1 24 13 15 1 25 13 41 1 26 14 16 1 27 15 42 1 28 16 17 1 29 17 18 2 30 17 19 1 31 18 20 1 32 18 21 1 33 19 22 2 34 19 43 1 35 20 23 1 36 20 44 1 37 21 24 2 38 21 25 1 39 22 24 1 40 22 45 1 41 23 26 1 42 23 25 2 43 26 27 1 44 26 28 2 45 27 29 2 46 27 30 1 47 28 31 1 48 28 46 1 49 29 31 1 50 30 47 1 51 30 48 1 52 30 49 1 53 31 32 1 54 32 50 1 55 32 51 1 56 32 52 1 @SUBSTRUCTURE 1 noname 1