@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444051 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 7.4063 -15.5782 -0.6308 O.3 1 noname -0.3930 2 C1 6.1333 -16.1061 -0.2867 C.3 1 noname 0.0542 3 C2 6.0352 -16.2371 1.2412 C.3 1 noname -0.0255 4 C3 5.9492 -17.4770 -0.9567 C.3 1 noname -0.0255 5 C4 4.6912 -16.8700 1.6422 C.3 1 noname -0.0349 6 C5 4.6003 -18.0930 -0.5516 C.3 1 noname -0.0349 7 C6 4.4992 -18.2469 0.9803 C.3 1 noname 0.0129 8 N1 5.4801 -19.1408 1.4943 N.3 1 noname -0.0977 9 C7 5.4831 -20.4827 1.3034 C.2 1 noname 0.0573 10 N2 4.4501 -20.9936 0.5904 N.2 1 noname -0.2434 11 C8 6.4950 -21.3396 1.8154 C.2 1 noname -0.0150 12 C9 4.3190 -22.3096 0.3295 C.2 1 noname 0.0850 13 C10 7.6260 -20.8736 2.5674 C.2 1 noname 0.0186 14 C11 6.3110 -22.7116 1.5205 C.2 1 noname 0.0280 15 N3 5.2559 -23.1545 0.8015 N.2 1 noname -0.2668 16 N4 3.2920 -22.7955 -0.3944 N.3 1 noname -0.0673 17 N5 7.7779 -19.5416 2.8085 N.2 1 noname -0.2427 18 C12 8.6329 -21.7225 3.0895 C.2 1 noname -0.0145 19 C13 2.2640 -21.9835 -0.9483 C.3 1 noname 0.0114 20 C14 8.7998 -18.9796 3.4975 C.2 1 noname 0.0003 21 C15 9.7118 -21.1855 3.8105 C.2 1 noname -0.0379 22 C16 1.4450 -22.8164 -1.9502 C.3 1 noname -0.0378 23 C17 1.3300 -21.4554 0.1546 C.3 1 noname -0.0493 24 C18 9.8038 -19.8035 4.0215 C.2 1 noname -0.0290 25 C19 2.3119 -23.2704 -3.1361 C.3 1 noname -0.0547 26 C20 1.4729 -24.0603 -4.1471 C.3 1 noname -0.0653 27 H1 7.5443 -15.4511 -1.5927 H 1 noname 0.2104 28 H2 5.3583 -15.4251 -0.6406 H 1 noname 0.0600 29 H3 6.1142 -15.2470 1.6912 H 1 noname 0.0293 30 H4 6.8562 -16.8560 1.6062 H 1 noname 0.0293 31 H5 5.9772 -17.3560 -2.0396 H 1 noname 0.0293 32 H6 6.7592 -18.1430 -0.6536 H 1 noname 0.0293 33 H7 3.8812 -16.2089 1.3333 H 1 noname 0.0283 34 H8 4.6572 -16.9799 2.7262 H 1 noname 0.0283 35 H9 4.4922 -19.0639 -1.0336 H 1 noname 0.0283 36 H10 3.7952 -17.4440 -0.8976 H 1 noname 0.0283 37 H11 3.5032 -18.6108 1.2393 H 1 noname 0.0468 38 H12 6.1851 -18.7538 2.0303 H 1 noname 0.1299 39 H13 6.9769 -23.4115 1.8415 H 1 noname 0.0848 40 H14 3.2750 -23.7474 -0.5734 H 1 noname 0.1315 41 H15 8.6018 -22.7325 2.9575 H 1 noname 0.0645 42 H16 2.7020 -21.1365 -1.4802 H 1 noname 0.0466 43 H17 8.8368 -17.9686 3.6325 H 1 noname 0.0839 44 H18 10.4317 -21.8044 4.1835 H 1 noname 0.0623 45 H19 1.0319 -23.6923 -1.4462 H 1 noname 0.0282 46 H20 0.6230 -22.2074 -2.3302 H 1 noname 0.0282 47 H21 0.5220 -20.8774 -0.2952 H 1 noname 0.0246 48 H22 0.9069 -22.2904 0.7136 H 1 noname 0.0246 49 H23 1.8839 -20.8104 0.8376 H 1 noname 0.0246 50 H24 10.5837 -19.4054 4.5445 H 1 noname 0.0638 51 H25 2.7368 -22.3953 -3.6301 H 1 noname 0.0264 52 H26 3.1228 -23.9053 -2.7761 H 1 noname 0.0264 53 H27 2.1058 -24.3702 -4.9780 H 1 noname 0.0230 54 H28 1.0508 -24.9432 -3.6670 H 1 noname 0.0230 55 H29 0.6648 -23.4332 -4.5260 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 27 1 3 2 3 1 4 2 4 1 5 2 28 1 6 3 5 1 7 3 29 1 8 3 30 1 9 4 6 1 10 4 31 1 11 4 32 1 12 5 7 1 13 5 33 1 14 5 34 1 15 6 7 1 16 6 35 1 17 6 36 1 18 7 8 1 19 7 37 1 20 8 9 1 21 8 38 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 39 1 33 16 19 1 34 16 40 1 35 17 20 1 36 18 21 2 37 18 41 1 38 19 22 1 39 19 23 1 40 19 42 1 41 20 24 2 42 20 43 1 43 21 24 1 44 21 44 1 45 22 25 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 51 24 50 1 52 25 26 1 53 25 51 1 54 25 52 1 55 26 53 1 56 26 54 1 57 26 55 1 @SUBSTRUCTURE 1 noname 1