@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447865 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 28.5987 1.3903 -0.4343 O.2 1 noname -0.2824 2 C1 27.4136 1.1813 -0.0952 C.2 1 noname 0.0667 3 N1 26.4146 1.0364 -0.9632 N.3 1 noname 0.0817 4 C2 26.8936 1.1414 1.2067 C.2 1 noname 0.0218 5 C3 25.2676 0.8974 -0.2952 C.2 1 noname 0.0739 6 N2 27.5445 1.4024 2.3707 N.3 1 noname -0.0066 7 C4 25.5176 0.9164 1.0867 C.2 1 noname 0.0619 8 O2 24.1656 0.7335 -0.8611 O.2 1 noname -0.2850 9 C5 28.8695 1.6344 2.5247 C.2 1 noname -0.0227 10 C6 24.5336 0.7685 2.1067 C.2 1 noname -0.0147 11 C7 29.8344 0.6665 2.1778 C.2 1 noname -0.0299 12 C8 29.2824 2.8504 3.0978 C.2 1 noname -0.0701 13 C9 24.6476 0.3845 3.4518 C.2 1 noname -0.0236 14 C10 23.1656 1.0015 1.9228 C.2 1 noname -0.0808 15 C11 31.2083 0.9206 2.3688 C.2 1 noname -0.0024 16 C12 30.6483 3.1115 3.2918 C.2 1 noname -0.0537 17 C13 23.3715 0.4646 4.0178 C.2 1 noname -0.0830 18 C14 25.7175 -0.1013 4.2308 C.2 1 noname -0.0371 19 N3 22.5005 0.8385 3.0768 N.3 1 noname -0.0528 20 O3 32.1962 0.0376 2.0429 O.3 1 noname -0.2736 21 C15 31.6053 2.1486 2.9279 C.2 1 noname -0.0536 22 C16 23.1305 0.1516 5.3638 C.2 1 noname -0.0434 23 C17 25.4954 -0.4212 5.5848 C.2 1 noname -0.0536 24 C18 31.9342 -1.1962 1.3659 C.3 1 noname 0.0662 25 C19 24.2114 -0.2852 6.1518 C.2 1 noname -0.0511 26 C20 33.2571 -1.9331 1.1250 C.3 1 noname 0.0241 27 N4 34.1200 -1.1141 0.3480 N.3 1 noname -0.1440 28 C21 35.3650 -1.4651 -0.0568 C.2 1 noname -0.0359 29 C22 35.9519 -2.7140 0.2411 C.2 1 noname -0.0698 30 C23 36.0969 -0.5270 -0.8118 C.2 1 noname -0.0698 31 C24 37.2488 -3.0160 -0.2077 C.2 1 noname -0.0655 32 C25 37.3938 -0.8290 -1.2617 C.2 1 noname -0.0655 33 C26 37.9707 -2.0729 -0.9577 C.2 1 noname -0.0929 34 H1 26.5036 1.0474 -1.9281 H 1 noname 0.1407 35 H2 26.9995 1.4844 3.1657 H 1 noname 0.1343 36 H3 29.5304 -0.2233 1.7829 H 1 noname 0.0666 37 H4 28.5904 3.5504 3.3688 H 1 noname 0.0639 38 H5 22.7265 1.2985 1.0508 H 1 noname 0.0795 39 H6 30.9463 3.9985 3.6978 H 1 noname 0.0624 40 H7 26.6404 -0.2533 3.8309 H 1 noname 0.0629 41 H8 21.5465 0.9595 3.2038 H 1 noname 0.1522 42 H9 32.5962 2.3436 3.0689 H 1 noname 0.0650 43 H10 22.1925 0.2276 5.7588 H 1 noname 0.0642 44 H11 26.2664 -0.7662 6.1568 H 1 noname 0.0622 45 H12 31.2882 -1.8282 1.9759 H 1 noname 0.0585 46 H13 31.4522 -1.0032 0.4060 H 1 noname 0.0585 47 H14 24.0614 -0.5212 7.1328 H 1 noname 0.0623 48 H15 33.7210 -2.1561 2.0870 H 1 noname 0.0456 49 H16 33.0511 -2.8651 0.5970 H 1 noname 0.0456 50 H17 33.7970 -0.2321 0.1061 H 1 noname 0.1282 51 H18 35.4389 -3.4069 0.7861 H 1 noname 0.0639 52 H19 35.6868 0.3799 -1.0347 H 1 noname 0.0639 53 H20 37.6668 -3.9209 0.0132 H 1 noname 0.0623 54 H21 37.9167 -0.1430 -1.8066 H 1 noname 0.0623 55 H22 38.9127 -2.2929 -1.2836 H 1 noname 0.0622 @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 1 11 6 35 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 36 1 19 12 16 2 20 12 37 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 38 1 25 15 20 1 26 15 21 2 27 16 21 1 28 16 39 1 29 17 22 1 30 17 19 1 31 18 23 2 32 18 40 1 33 19 41 1 34 20 24 1 35 21 42 1 36 22 25 2 37 22 43 1 38 23 25 1 39 23 44 1 40 24 26 1 41 24 45 1 42 24 46 1 43 25 47 1 44 26 27 1 45 26 48 1 46 26 49 1 47 27 28 1 48 27 50 1 49 28 29 2 50 28 30 1 51 29 31 1 52 29 51 1 53 30 32 2 54 30 52 1 55 31 33 2 56 31 53 1 57 32 33 1 58 32 54 1 59 33 55 1 @SUBSTRUCTURE 1 noname 1