@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447639 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 18.5830 -21.9873 2.2988 O.2 1 noname -0.2740 2 C1 17.4530 -21.4983 2.0598 C.2 1 noname 0.1034 3 N1 16.4400 -22.2692 1.5059 N.3 1 noname -0.1243 4 C2 17.2619 -20.1333 2.3749 C.2 1 noname 0.0434 5 C3 15.1820 -21.6892 1.2549 C.2 1 noname 0.0014 6 C4 16.7429 -23.6631 1.2060 C.3 1 noname 0.0225 7 C5 18.2858 -19.3423 2.9369 C.2 1 noname -0.0330 8 C6 16.0139 -19.5603 2.1179 C.2 1 noname 0.0048 9 C7 14.9549 -20.3122 1.5610 C.2 1 noname -0.0302 10 C8 14.0959 -22.4132 0.7020 C.2 1 noname -0.0224 11 C9 17.8758 -23.8921 0.1921 C.3 1 noname -0.0366 12 C10 17.1338 -24.5290 2.4139 C.3 1 noname -0.0366 13 C11 19.0307 -18.4473 2.1310 C.2 1 noname 0.0144 14 C12 18.5868 -19.4313 4.3149 C.2 1 noname -0.0106 15 C13 13.6859 -19.7282 1.3050 C.2 1 noname 0.0111 16 C14 12.8629 -21.7922 0.4671 C.2 1 noname 0.0258 17 C15 18.2927 -25.3540 0.4011 C.3 1 noname -0.0517 18 C16 17.7967 -25.7659 1.7960 C.3 1 noname -0.0517 19 N2 20.0187 -17.6823 2.6710 N.2 1 noname -0.2487 20 C17 19.6127 -18.6243 4.8269 C.2 1 noname -0.0042 21 N3 12.7049 -20.4901 0.7721 N.2 1 noname -0.2780 22 C18 13.2929 -18.3302 1.5611 C.3 1 noname 0.0360 23 N4 11.8349 -22.4721 -0.0568 N.3 1 noname -0.1187 24 C19 20.3136 -17.7602 3.9920 C.2 1 noname 0.0684 25 C20 20.1356 -18.4802 6.1019 C.2 1 noname -0.0312 26 N5 21.2366 -17.1042 4.7200 N.3 1 noname -0.0360 27 C21 21.1435 -17.5263 5.9979 C.2 1 noname -0.1106 28 C22 22.1575 -16.1322 4.2441 C.3 1 noname -0.0611 29 H1 15.8999 -24.1881 0.7730 H 1 noname 0.0476 30 H2 15.8829 -18.5753 2.3469 H 1 noname 0.0638 31 H3 14.1679 -23.3951 0.4591 H 1 noname 0.0673 32 H4 17.5208 -23.7310 -0.8258 H 1 noname 0.0283 33 H5 18.7337 -23.2491 0.3811 H 1 noname 0.0283 34 H6 17.8517 -24.0300 3.0630 H 1 noname 0.0283 35 H7 16.2528 -24.8080 2.9930 H 1 noname 0.0283 36 H8 18.8327 -18.3663 1.1321 H 1 noname 0.0846 37 H9 18.0737 -20.0672 4.9289 H 1 noname 0.0637 38 H10 19.3766 -25.4499 0.3341 H 1 noname 0.0267 39 H11 17.8207 -25.9829 -0.3547 H 1 noname 0.0267 40 H12 18.6266 -26.1039 2.4181 H 1 noname 0.0267 41 H13 17.0607 -26.5659 1.6991 H 1 noname 0.0267 42 H14 12.4379 -18.3222 2.2381 H 1 noname 0.0296 43 H15 12.9969 -17.8692 0.6181 H 1 noname 0.0296 44 H16 14.0828 -17.7292 2.0031 H 1 noname 0.0296 45 H17 11.9329 -23.4100 -0.2817 H 1 noname 0.1257 46 H18 10.9909 -22.0210 -0.2107 H 1 noname 0.1257 47 H19 19.8416 -18.9722 6.9459 H 1 noname 0.0643 48 H20 21.7225 -17.1972 6.7719 H 1 noname 0.0792 49 H21 22.0334 -15.9701 3.1722 H 1 noname 0.0436 50 H22 21.9934 -15.1872 4.7631 H 1 noname 0.0436 51 H23 23.1774 -16.4711 4.4311 H 1 noname 0.0436 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 6 29 1 13 7 13 2 14 7 14 1 15 8 9 1 16 8 30 1 17 9 15 1 18 10 16 2 19 10 31 1 20 11 17 1 21 11 32 1 22 11 33 1 23 12 18 1 24 12 34 1 25 12 35 1 26 13 19 1 27 13 36 1 28 14 20 2 29 14 37 1 30 15 21 2 31 15 22 1 32 16 23 1 33 16 21 1 34 17 18 1 35 17 38 1 36 17 39 1 37 18 40 1 38 18 41 1 39 19 24 2 40 20 25 1 41 20 24 1 42 22 42 1 43 22 43 1 44 22 44 1 45 23 45 1 46 23 46 1 47 24 26 1 48 25 27 2 49 25 47 1 50 26 28 1 51 26 27 1 52 27 48 1 53 28 49 1 54 28 50 1 55 28 51 1 @SUBSTRUCTURE 1 noname 1