@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443158 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 13.8801 -15.0428 5.2339 O.2 1 noname -0.2593 2 C1 14.8750 -14.3528 4.9090 C.2 1 noname 0.1185 3 N1 16.0459 -14.9227 4.5361 N.3 1 noname -0.1273 4 C2 14.7600 -12.9598 4.9291 C.2 1 noname 0.0167 5 C3 16.2589 -16.2606 4.5001 C.2 1 noname -0.0172 6 N2 15.7359 -12.0828 4.6241 N.2 1 noname -0.1876 7 N3 13.6430 -12.2948 5.2571 N.3 1 noname 0.0350 8 C4 15.6629 -17.1045 3.5312 C.2 1 noname -0.0178 9 C5 17.1118 -16.8105 5.4741 C.2 1 noname -0.0324 10 C6 15.2108 -10.8548 4.7712 C.2 1 noname 0.0621 11 C7 13.8869 -10.9828 5.1681 C.2 1 noname 0.0075 12 C8 14.8249 -16.6095 2.5413 C.2 1 noname -0.0420 13 C9 15.9258 -18.4904 3.5853 C.2 1 noname -0.0420 14 C10 17.3457 -18.1944 5.5172 C.2 1 noname -0.0537 15 C11 13.0429 -10.0308 5.4062 C.1 1 noname 0.0796 16 C12 15.3018 -15.7475 1.6283 C.2 1 noname -0.0645 17 C13 13.4329 -17.0364 2.5393 C.3 1 noname -0.0270 18 C14 16.7517 -19.0623 4.5773 C.2 1 noname -0.0497 19 N4 12.2899 -9.1908 5.6192 N.1 1 noname -0.1742 20 C15 14.5098 -15.1614 0.5724 C.3 1 noname -0.0293 21 C16 12.6479 -16.6534 1.2724 C.3 1 noname -0.0437 22 C17 16.9697 -20.5472 4.5903 C.3 1 noname 0.0307 23 C18 12.9878 -15.2254 0.8165 C.3 1 noname -0.0316 24 C19 15.6107 -21.2791 4.7344 C.3 1 noname 0.0523 25 C20 17.6476 -20.9872 3.2734 C.3 1 noname -0.0536 26 C21 17.8826 -21.0431 5.7393 C.3 1 noname -0.0536 27 C22 12.5568 -14.1894 1.8745 C.3 1 noname -0.0596 28 C23 12.2428 -14.9194 -0.4953 C.3 1 noname -0.0596 29 O2 15.7796 -22.6910 4.7874 O.3 1 noname -0.3953 30 H1 16.7858 -14.3337 4.3181 H 1 noname 0.1375 31 H2 12.8000 -12.7007 5.5131 H 1 noname 0.1552 32 H3 17.5517 -16.2045 6.1672 H 1 noname 0.0639 33 H4 15.7108 -9.9778 4.6142 H 1 noname 0.0868 34 H5 15.4998 -19.1013 2.8863 H 1 noname 0.0632 35 H6 17.9567 -18.5624 6.2462 H 1 noname 0.0626 36 H7 16.2617 -15.4924 1.6554 H 1 noname 0.0579 37 H8 13.3728 -18.1213 2.6343 H 1 noname 0.0316 38 H9 12.9339 -16.5954 3.4033 H 1 noname 0.0316 39 H10 14.8017 -14.1175 0.4515 H 1 noname 0.0315 40 H11 14.7487 -15.6914 -0.3504 H 1 noname 0.0315 41 H12 11.5789 -16.7353 1.4734 H 1 noname 0.0275 42 H13 12.9079 -17.3523 0.4755 H 1 noname 0.0275 43 H14 15.1136 -20.9551 5.6503 H 1 noname 0.0572 44 H15 14.9646 -21.0521 3.8854 H 1 noname 0.0572 45 H16 17.8206 -22.0641 3.2885 H 1 noname 0.0240 46 H17 18.6065 -20.4801 3.1595 H 1 noname 0.0240 47 H18 17.0156 -20.7531 2.4165 H 1 noname 0.0240 48 H19 18.8695 -20.5831 5.6704 H 1 noname 0.0240 49 H20 18.0085 -22.1240 5.6704 H 1 noname 0.0240 50 H21 17.4385 -20.8091 6.7084 H 1 noname 0.0240 51 H22 11.4828 -14.2624 2.0485 H 1 noname 0.0236 52 H23 12.7947 -13.1834 1.5275 H 1 noname 0.0236 53 H24 13.0777 -14.3684 2.8125 H 1 noname 0.0236 54 H25 12.5057 -13.9214 -0.8473 H 1 noname 0.0236 55 H26 11.1658 -14.9663 -0.3293 H 1 noname 0.0236 56 H27 12.5167 -15.6493 -1.2583 H 1 noname 0.0236 57 H28 14.9456 -23.1950 4.8884 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 31 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 32 1 17 10 11 2 18 10 33 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 34 1 24 14 18 1 25 14 35 1 26 15 19 3 27 16 20 1 28 16 36 1 29 17 21 1 30 17 37 1 31 17 38 1 32 18 22 1 33 20 23 1 34 20 39 1 35 20 40 1 36 21 23 1 37 21 41 1 38 21 42 1 39 22 24 1 40 22 25 1 41 22 26 1 42 23 27 1 43 23 28 1 44 24 29 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 27 53 1 56 28 54 1 57 28 55 1 58 28 56 1 59 29 57 1 @SUBSTRUCTURE 1 noname 1