@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447875 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 27.7402 -24.0337 -3.2969 O.2 1 noname -0.2824 2 C1 28.2662 -24.3447 -4.3868 C.2 1 noname 0.0667 3 N1 29.2271 -25.2586 -4.5078 N.3 1 noname 0.0817 4 C2 28.0021 -23.7917 -5.6487 C.2 1 noname 0.0214 5 C3 29.5970 -25.3415 -5.7867 C.2 1 noname 0.0739 6 N2 27.1912 -22.7397 -5.9436 N.3 1 noname -0.0104 7 C4 28.8181 -24.4686 -6.5616 C.2 1 noname 0.0619 8 O2 30.4689 -26.1394 -6.1936 O.2 1 noname -0.2850 9 C5 26.3942 -22.0747 -5.0747 C.2 1 noname -0.0420 10 C6 28.9020 -24.3335 -7.9765 C.2 1 noname -0.0147 11 C7 26.9291 -21.2267 -4.0847 C.2 1 noname -0.0479 12 C8 24.9992 -22.2016 -5.1966 C.2 1 noname -0.0479 13 C9 27.9660 -23.8715 -8.9144 C.2 1 noname -0.0236 14 C10 30.0219 -24.6815 -8.7414 C.2 1 noname -0.0808 15 C11 26.0741 -20.5427 -3.2027 C.2 1 noname -0.0312 16 C12 24.1472 -21.5146 -4.3156 C.2 1 noname -0.0312 17 C13 28.5789 -23.9085 -10.1693 C.2 1 noname -0.0830 18 C14 26.6090 -23.4985 -8.8193 C.2 1 noname -0.0371 19 N3 29.8159 -24.3965 -10.0353 N.3 1 noname -0.0528 20 C15 24.6752 -20.6877 -3.3076 C.2 1 noname -0.0241 21 C16 27.9129 -23.5095 -11.3372 C.2 1 noname -0.0434 22 C17 25.9240 -23.0905 -9.9802 C.2 1 noname -0.0536 23 O3 23.7782 -20.0727 -2.4816 O.3 1 noname -0.2789 24 C18 26.5750 -23.0865 -11.2311 C.2 1 noname -0.0511 25 C19 24.1801 -19.2757 -1.3647 C.3 1 noname 0.0549 26 C20 22.9221 -18.8037 -0.6227 C.3 1 noname -0.0128 27 C21 23.2791 -18.0197 0.6522 C.3 1 noname -0.0545 28 N4 24.0520 -16.8577 0.3672 N.3 1 noname -0.0452 29 C22 23.6529 -15.7867 -0.3406 C.2 1 noname -0.0490 30 C23 25.3119 -16.6237 0.7613 C.2 1 noname -0.0717 31 N5 24.6358 -14.8717 -0.4125 N.2 1 noname -0.2423 32 C24 25.6728 -15.3797 0.2684 C.2 1 noname 0.0080 33 H1 29.6020 -25.7775 -3.7808 H 1 noname 0.1407 34 H2 27.1651 -22.4467 -6.8656 H 1 noname 0.1343 35 H3 27.9400 -21.1136 -3.9997 H 1 noname 0.0640 36 H4 24.6012 -22.8006 -5.9205 H 1 noname 0.0640 37 H5 30.8958 -25.0604 -8.3734 H 1 noname 0.0795 38 H6 26.4760 -19.9427 -2.4827 H 1 noname 0.0650 39 H7 23.1362 -21.6216 -4.4056 H 1 noname 0.0650 40 H8 26.1070 -23.5454 -7.9353 H 1 noname 0.0629 41 H9 30.4518 -24.5354 -10.7542 H 1 noname 0.1522 42 H10 28.3819 -23.5364 -12.2431 H 1 noname 0.0642 43 H11 24.9450 -22.8095 -9.9182 H 1 noname 0.0622 44 H12 26.0679 -22.7924 -12.0660 H 1 noname 0.0623 45 H13 24.7960 -19.8676 -0.6846 H 1 noname 0.0572 46 H14 24.7440 -18.4077 -1.7106 H 1 noname 0.0572 47 H15 22.3241 -18.1777 -1.2866 H 1 noname 0.0306 48 H16 22.3321 -19.6766 -0.3407 H 1 noname 0.0306 49 H17 22.3561 -17.7196 1.1512 H 1 noname 0.0473 50 H18 23.8270 -18.6836 1.3222 H 1 noname 0.0473 51 H19 22.7320 -15.6807 -0.7675 H 1 noname 0.1015 52 H20 25.8988 -17.2466 1.3163 H 1 noname 0.0808 53 H21 26.5777 -14.9267 0.4004 H 1 noname 0.0853 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 1 7 4 7 2 8 5 8 2 9 5 7 1 10 6 9 1 11 6 34 1 12 7 10 1 13 9 11 2 14 9 12 1 15 10 13 1 16 10 14 2 17 11 15 1 18 11 35 1 19 12 16 2 20 12 36 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 37 1 25 15 20 2 26 15 38 1 27 16 20 1 28 16 39 1 29 17 21 1 30 17 19 1 31 18 22 2 32 18 40 1 33 19 41 1 34 20 23 1 35 21 24 2 36 21 42 1 37 22 24 1 38 22 43 1 39 23 25 1 40 24 44 1 41 25 26 1 42 25 45 1 43 25 46 1 44 26 27 1 45 26 47 1 46 26 48 1 47 27 28 1 48 27 49 1 49 27 50 1 50 28 29 1 51 28 30 1 52 29 31 2 53 29 51 1 54 30 32 2 55 30 52 1 56 31 32 1 57 32 53 1 @SUBSTRUCTURE 1 noname 1