@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444595 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6036 -0.6899 -5.6155 O.2 1 noname -0.2841 2 C1 -1.1187 -0.3028 -4.5464 C.2 1 noname 0.0797 3 N1 -2.1247 0.5651 -4.5254 N.3 1 noname 0.0800 4 C2 -0.8647 -0.7588 -3.2433 C.2 1 noname 0.0955 5 C3 -2.5537 0.7132 -3.2763 C.2 1 noname 0.0726 6 C4 0.0452 -1.7898 -2.8813 C.2 1 noname 0.0513 7 C5 -1.7857 -0.0897 -2.4173 C.2 1 noname 0.0757 8 O2 -3.4328 1.5462 -2.9682 O.2 1 noname -0.2859 9 N2 -0.0768 -2.5057 -1.7432 N.2 1 noname -0.2779 10 C6 1.1492 -2.3327 -3.5482 C.2 1 noname 0.0239 11 C7 -1.8998 -0.1037 -0.9962 C.2 1 noname -0.0138 12 N3 0.8301 -3.4287 -1.6632 N.3 1 noname 0.0261 13 C8 1.6091 -3.3737 -2.7502 C.2 1 noname 0.0855 14 C9 1.8541 -2.0217 -4.7262 C.2 1 noname -0.0114 15 C10 -3.0149 0.1392 -0.1821 C.2 1 noname -0.0228 16 C11 -0.8498 -0.2997 -0.0921 C.2 1 noname -0.0777 17 C12 0.9621 -4.3217 -0.5661 C.3 1 noname -0.0157 18 N4 2.6891 -4.1177 -3.0911 N.2 1 noname -0.2391 19 C13 2.9721 -2.8027 -5.0792 C.2 1 noname -0.0444 20 C14 -2.5909 0.0843 1.1489 C.2 1 noname -0.0805 21 C15 -4.3780 0.3413 -0.4761 C.2 1 noname -0.0369 22 N5 -1.2749 -0.1816 1.1788 N.3 1 noname -0.0478 23 C16 1.4201 -3.5597 0.6899 C.3 1 noname -0.0370 24 C17 3.3701 -3.8607 -4.2391 C.2 1 noname 0.0048 25 C18 -3.4870 0.2804 2.2139 C.2 1 noname -0.0424 26 C19 -5.2870 0.5404 0.5819 C.2 1 noname -0.0535 27 C20 -0.4689 -0.3126 2.3439 C.3 1 noname -0.0660 28 N6 2.7100 -2.9856 0.5009 N.3 1 noname -0.0444 29 C21 -4.8430 0.5164 1.9190 C.2 1 noname -0.0509 30 C22 3.0090 -1.6746 0.4669 C.2 1 noname -0.0486 31 C23 3.8570 -3.6546 0.3219 C.2 1 noname -0.0713 32 N7 4.3250 -1.4915 0.2650 N.2 1 noname -0.2422 33 C24 4.8650 -2.7155 0.1720 C.2 1 noname 0.0081 34 H1 -2.4908 1.0182 -5.3003 H 1 noname 0.1407 35 H2 1.5921 -1.2336 -5.3122 H 1 noname 0.0631 36 H3 0.1231 -0.4606 -0.3521 H 1 noname 0.0798 37 H4 1.6851 -5.1087 -0.7921 H 1 noname 0.0507 38 H5 -0.0039 -4.7877 -0.3721 H 1 noname 0.0507 39 H6 3.4951 -2.5956 -5.9302 H 1 noname 0.0639 40 H7 -4.7210 0.3273 -1.4351 H 1 noname 0.0629 41 H8 1.4530 -4.2506 1.5329 H 1 noname 0.0490 42 H9 0.6850 -2.7836 0.9129 H 1 noname 0.0490 43 H10 4.1810 -4.4297 -4.4861 H 1 noname 0.0839 44 H11 -3.1640 0.2454 3.1810 H 1 noname 0.0642 45 H12 -6.2751 0.6934 0.3780 H 1 noname 0.0622 46 H13 0.5680 -0.5246 2.0809 H 1 noname 0.0436 47 H14 -0.4999 0.6144 2.9180 H 1 noname 0.0436 48 H15 -0.8459 -1.1286 2.9620 H 1 noname 0.0436 49 H16 -5.5101 0.6594 2.6781 H 1 noname 0.0623 50 H17 2.3320 -0.9185 0.5730 H 1 noname 0.1015 51 H18 3.9680 -4.6686 0.2940 H 1 noname 0.0808 52 H19 5.8520 -2.9215 0.0170 H 1 noname 0.0853 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 1 7 4 7 2 8 5 8 2 9 5 7 1 10 6 9 2 11 6 10 1 12 7 11 1 13 9 12 1 14 10 13 2 15 10 14 1 16 11 15 1 17 11 16 2 18 12 17 1 19 12 13 1 20 13 18 1 21 14 19 2 22 14 35 1 23 15 20 2 24 15 21 1 25 16 22 1 26 16 36 1 27 17 23 1 28 17 37 1 29 17 38 1 30 18 24 2 31 19 24 1 32 19 39 1 33 20 25 1 34 20 22 1 35 21 26 2 36 21 40 1 37 22 27 1 38 23 28 1 39 23 41 1 40 23 42 1 41 24 43 1 42 25 29 2 43 25 44 1 44 26 29 1 45 26 45 1 46 27 46 1 47 27 47 1 48 27 48 1 49 28 30 1 50 28 31 1 51 29 49 1 52 30 32 2 53 30 50 1 54 31 33 2 55 31 51 1 56 32 33 1 57 33 52 1 @SUBSTRUCTURE 1 noname 1