@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447622 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 9.4552 -12.7701 0.2667 O.3 1 noname -0.3757 2 C1 9.1032 -11.5261 0.8707 C.3 1 noname 0.0579 3 C2 9.8562 -13.8440 1.1157 C.3 1 noname 0.0702 4 C3 8.9641 -10.4801 -0.2461 C.3 1 noname -0.0249 5 C4 7.7792 -11.6451 1.6477 C.3 1 noname -0.0249 6 C5 10.2731 -15.0370 0.2508 C.3 1 noname 0.0666 7 C6 8.5581 -9.1171 0.3338 C.3 1 noname -0.0316 8 C7 7.3651 -10.2821 2.2258 C.3 1 noname -0.0316 9 O2 10.6881 -16.1099 1.0858 O.3 1 noname -0.3938 10 C8 7.2281 -9.2380 1.1008 C.3 1 noname -0.0436 11 N1 6.8231 -7.9730 1.6279 N.3 1 noname -0.0151 12 C9 5.6961 -7.3110 1.3159 C.2 1 noname 0.0843 13 C10 7.5050 -7.2230 2.5159 C.2 1 noname -0.0939 14 N2 4.7221 -7.6719 0.4499 N.2 1 noname -0.2507 15 C11 5.6480 -6.1090 2.0209 C.2 1 noname -0.0473 16 C12 6.8020 -6.0520 2.8079 C.2 1 noname -0.0158 17 C13 3.6720 -6.8419 0.2440 C.2 1 noname 0.0786 18 C14 4.5600 -5.2469 1.7779 C.2 1 noname 0.0193 19 C15 7.2370 -5.0659 3.7190 C.2 1 noname -0.0191 20 N3 3.6100 -5.6529 0.8940 N.2 1 noname -0.2806 21 N4 2.7040 -7.1899 -0.6068 N.3 1 noname -0.0798 22 C16 4.4060 -3.9209 2.3880 C.3 1 noname 0.0391 23 C17 8.5329 -4.5189 3.6210 C.2 1 noname 0.0210 24 C18 6.4230 -4.6339 4.7850 C.2 1 noname -0.0153 25 N5 8.9489 -3.5879 4.5150 N.2 1 noname -0.2223 26 C19 6.8819 -3.6669 5.6930 C.2 1 noname 0.0085 27 C20 8.1739 -3.1418 5.5371 C.2 1 noname 0.0615 28 O3 8.6178 -2.2058 6.4201 O.3 1 noname -0.2441 29 C21 9.9347 -1.6687 6.2791 C.3 1 noname 0.0440 30 H1 9.8981 -11.2141 1.5507 H 1 noname 0.0602 31 H2 10.7011 -13.5320 1.7308 H 1 noname 0.0590 32 H3 9.0292 -14.1430 1.7588 H 1 noname 0.0590 33 H4 8.2081 -10.8090 -0.9601 H 1 noname 0.0293 34 H5 9.9191 -10.3781 -0.7631 H 1 noname 0.0293 35 H6 7.8992 -12.3490 2.4708 H 1 noname 0.0293 36 H7 6.9981 -12.0090 0.9798 H 1 noname 0.0293 37 H8 9.4281 -15.3579 -0.3581 H 1 noname 0.0587 38 H9 11.0981 -14.7449 -0.3991 H 1 noname 0.0587 39 H10 9.3441 -8.7650 1.0028 H 1 noname 0.0286 40 H11 8.4411 -8.4030 -0.4830 H 1 noname 0.0286 41 H12 8.1181 -9.9570 2.9448 H 1 noname 0.0286 42 H13 6.4081 -10.3880 2.7378 H 1 noname 0.0286 43 H14 10.9720 -16.9128 0.6009 H 1 noname 0.2101 44 H15 6.4721 -9.6020 0.4009 H 1 noname 0.0509 45 H16 8.4020 -7.4850 2.9279 H 1 noname 0.0798 46 H17 1.9550 -6.5929 -0.7568 H 1 noname 0.1273 47 H18 2.7530 -8.0388 -1.0728 H 1 noname 0.1273 48 H19 4.1719 -4.0229 3.4460 H 1 noname 0.0296 49 H20 3.5869 -3.3849 1.9071 H 1 noname 0.0296 50 H21 5.3219 -3.3429 2.2630 H 1 noname 0.0296 51 H22 9.1669 -4.8109 2.8761 H 1 noname 0.0846 52 H23 5.4919 -5.0319 4.9170 H 1 noname 0.0631 53 H24 6.2869 -3.3548 6.4601 H 1 noname 0.0667 54 H25 10.6767 -2.4647 6.3632 H 1 noname 0.0535 55 H26 10.0387 -1.1737 5.3122 H 1 noname 0.0535 56 H27 10.1057 -0.9397 7.0712 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 30 1 6 3 6 1 7 3 31 1 8 3 32 1 9 4 7 1 10 4 33 1 11 4 34 1 12 5 8 1 13 5 35 1 14 5 36 1 15 6 9 1 16 6 37 1 17 6 38 1 18 7 10 1 19 7 39 1 20 7 40 1 21 8 10 1 22 8 41 1 23 8 42 1 24 9 43 1 25 10 11 1 26 10 44 1 27 11 12 1 28 11 13 1 29 12 14 2 30 12 15 1 31 13 16 2 32 13 45 1 33 14 17 1 34 15 18 2 35 15 16 1 36 16 19 1 37 17 20 2 38 17 21 1 39 18 22 1 40 18 20 1 41 19 23 2 42 19 24 1 43 21 46 1 44 21 47 1 45 22 48 1 46 22 49 1 47 22 50 1 48 23 25 1 49 23 51 1 50 24 26 2 51 24 52 1 52 25 27 2 53 26 27 1 54 26 53 1 55 27 28 1 56 28 29 1 57 29 54 1 58 29 55 1 59 29 56 1 @SUBSTRUCTURE 1 noname 1