@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439518 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 26.8097 -15.4233 -2.1054 O.2 1 noname -0.2747 2 C1 26.9777 -15.3043 -0.8734 C.2 1 noname 0.0382 3 N1 26.1397 -14.6103 -0.0584 N.3 1 noname -0.1345 4 N2 28.0626 -15.9142 -0.3584 N.3 1 noname -0.0587 5 C2 25.0057 -13.9193 -0.3694 C.2 1 noname -0.0058 6 C3 28.4025 -15.8752 1.0184 C.3 1 noname 0.0011 7 C4 24.3507 -13.3003 0.7115 C.2 1 noname -0.0226 8 C5 24.4497 -13.7743 -1.6593 C.2 1 noname -0.0226 9 C6 29.6934 -16.6671 1.2514 C.3 1 noname -0.0521 10 C7 23.1777 -12.5523 0.5155 C.2 1 noname -0.0144 11 C8 23.2777 -13.0253 -1.8572 C.2 1 noname -0.0144 12 C9 22.6227 -12.3983 -0.7732 C.2 1 noname -0.0189 13 C10 21.4458 -11.6353 -0.9762 C.2 1 noname 0.0470 14 N3 20.9168 -11.4822 -2.2221 N.2 1 noname -0.2299 15 N4 20.8208 -11.0163 0.0597 N.2 1 noname -0.2350 16 C11 19.8028 -10.7562 -2.5170 C.2 1 noname 0.0511 17 C12 19.6908 -10.3133 -0.1652 C.2 1 noname 0.0638 18 N5 19.5037 -10.5972 -3.8469 N.3 1 noname -0.0840 19 C13 19.1208 -10.1793 -1.4221 C.2 1 noname 0.0217 20 C14 18.8599 -9.6523 0.7177 C.2 1 noname 0.0635 21 C15 19.9287 -11.5701 -4.8188 C.3 1 noname 0.0366 22 C16 18.9137 -9.3972 -4.3688 C.3 1 noname 0.0285 23 N6 17.9398 -9.5433 -1.2350 N.3 1 noname 0.0131 24 N7 17.7989 -9.2202 0.0178 N.2 1 noname -0.2730 25 C17 20.8525 -10.9071 -5.8537 C.3 1 noname 0.0625 26 C18 18.7067 -12.1910 -5.5177 C.3 1 noname -0.0469 27 C19 19.8286 -8.7763 -5.4367 C.3 1 noname 0.0599 28 C20 16.8639 -9.3693 -2.1449 C.3 1 noname -0.0290 29 O2 20.2085 -9.7581 -6.3967 O.3 1 noname -0.3783 30 H1 26.3886 -14.6053 0.8775 H 1 noname 0.1384 31 H2 28.6395 -16.4031 -0.9663 H 1 noname 0.1323 32 H3 28.5585 -14.8422 1.3345 H 1 noname 0.0430 33 H4 27.6015 -16.3191 1.6125 H 1 noname 0.0430 34 H5 24.7287 -13.3903 1.6554 H 1 noname 0.0639 35 H6 24.8886 -14.2042 -2.4702 H 1 noname 0.0639 36 H7 29.9574 -16.6251 2.3084 H 1 noname 0.0243 37 H8 29.5464 -17.7080 0.9595 H 1 noname 0.0243 38 H9 30.5023 -16.2351 0.6615 H 1 noname 0.0243 39 H10 22.7327 -12.1173 1.3255 H 1 noname 0.0630 40 H11 22.9067 -12.9393 -2.8041 H 1 noname 0.0630 41 H12 18.9968 -9.5602 1.7247 H 1 noname 0.0880 42 H13 20.4786 -12.3950 -4.3628 H 1 noname 0.0492 43 H14 18.7837 -8.6372 -3.6009 H 1 noname 0.0459 44 H15 17.9477 -9.6222 -4.8208 H 1 noname 0.0459 45 H16 21.7824 -10.6090 -5.3687 H 1 noname 0.0582 46 H17 21.0785 -11.6110 -6.6547 H 1 noname 0.0582 47 H18 19.0346 -12.9989 -6.1726 H 1 noname 0.0247 48 H19 18.0247 -12.5949 -4.7698 H 1 noname 0.0247 49 H20 18.1867 -11.4420 -6.1136 H 1 noname 0.0247 50 H21 20.7235 -8.3752 -4.9577 H 1 noname 0.0580 51 H22 19.3016 -7.9653 -5.9396 H 1 noname 0.0580 52 H23 15.9199 -9.4872 -1.6119 H 1 noname 0.0453 53 H24 16.8958 -8.3673 -2.5728 H 1 noname 0.0453 54 H25 16.8958 -10.1182 -2.9348 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 1 7 4 31 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 32 1 12 6 33 1 13 7 10 1 14 7 34 1 15 8 11 2 16 8 35 1 17 9 36 1 18 9 37 1 19 9 38 1 20 10 12 2 21 10 39 1 22 11 12 1 23 11 40 1 24 12 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 15 17 2 29 16 18 1 30 16 19 2 31 17 20 1 32 17 19 1 33 18 21 1 34 18 22 1 35 19 23 1 36 20 24 2 37 20 41 1 38 21 25 1 39 21 26 1 40 21 42 1 41 22 27 1 42 22 43 1 43 22 44 1 44 23 28 1 45 23 24 1 46 25 29 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 52 27 29 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @SUBSTRUCTURE 1 noname 1