@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441539 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 2.4902 -6.0550 1.2445 O.2 1 noname -0.2808 2 C1 3.6061 -5.5670 0.9546 C.2 1 noname 0.0648 3 N1 3.6801 -4.2419 0.6446 N.3 1 noname 0.0143 4 C2 4.7791 -6.3610 0.9436 C.2 1 noname 0.0637 5 C3 4.8541 -3.6319 0.3166 C.2 1 noname -0.0813 6 N2 4.7381 -7.6810 1.2457 N.2 1 noname -0.2181 7 C4 6.0091 -5.7489 0.6077 C.2 1 noname 0.0278 8 C5 6.0441 -4.3668 0.2906 C.2 1 noname -0.0152 9 C6 5.8441 -8.4640 1.2457 C.2 1 noname 0.0911 10 C7 7.1521 -6.5739 0.6097 C.2 1 noname 0.0628 11 N3 7.0261 -7.8849 0.9267 N.2 1 noname -0.2164 12 N4 5.7720 -9.7939 1.5468 N.3 1 noname -0.0594 13 N5 8.3731 -6.0809 0.2977 N.3 1 noname -0.2237 14 C8 4.5330 -10.4379 1.8588 C.3 1 noname 0.0060 15 C9 6.9300 -10.6369 1.5518 C.3 1 noname 0.0060 16 C10 9.5641 -6.8659 0.2668 C.3 1 noname 0.0296 17 C11 4.2649 -11.5559 0.8399 C.3 1 noname -0.0399 18 C12 6.7509 -11.7589 0.5168 C.3 1 noname -0.0399 19 C13 10.6110 -6.2858 -0.6981 C.3 1 noname 0.0672 20 C14 10.2800 -6.7638 1.6198 C.3 1 noname -0.0307 21 C15 5.4519 -12.5309 0.7959 C.3 1 noname -0.0508 22 C16 10.1220 -5.9718 -1.9391 C.1 1 noname 0.0647 23 C17 11.1730 -5.0767 0.0648 C.3 1 noname -0.0350 24 C18 11.1420 -5.4928 1.5429 C.3 1 noname -0.0497 25 N6 9.7089 -5.7067 -2.9771 N.1 1 noname -0.1945 26 H1 2.8650 -3.7169 0.6596 H 1 noname 0.1368 27 H2 4.8640 -2.6368 0.0886 H 1 noname 0.0754 28 H3 6.9200 -3.9038 0.0437 H 1 noname 0.0641 29 H4 8.4450 -5.1398 0.0788 H 1 noname 0.1500 30 H5 4.5999 -10.8739 2.8569 H 1 noname 0.0435 31 H6 3.6849 -9.7508 1.8459 H 1 noname 0.0435 32 H7 7.8489 -10.0969 1.3169 H 1 noname 0.0435 33 H8 7.0419 -11.0809 2.5419 H 1 noname 0.0435 34 H9 9.3570 -7.9088 0.0168 H 1 noname 0.0556 35 H10 3.3619 -12.0969 1.1229 H 1 noname 0.0280 36 H11 4.1209 -11.1149 -0.1480 H 1 noname 0.0280 37 H12 6.7079 -11.3239 -0.4821 H 1 noname 0.0280 38 H13 7.5979 -12.4429 0.5709 H 1 noname 0.0280 39 H14 11.4100 -7.0188 -0.8211 H 1 noname 0.0484 40 H15 10.9280 -7.6318 1.7499 H 1 noname 0.0290 41 H16 9.5710 -6.7108 2.4469 H 1 noname 0.0290 42 H17 5.5349 -13.0439 1.7549 H 1 noname 0.0267 43 H18 5.2899 -13.2679 0.0089 H 1 noname 0.0267 44 H19 10.5370 -4.1987 -0.0710 H 1 noname 0.0281 45 H20 12.1910 -4.8487 -0.2550 H 1 noname 0.0281 46 H21 12.1500 -5.7047 1.8999 H 1 noname 0.0268 47 H22 10.6980 -4.6987 2.1439 H 1 noname 0.0268 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 27 1 10 6 9 1 11 7 10 2 12 7 8 1 13 8 28 1 14 9 11 2 15 9 12 1 16 10 13 1 17 10 11 1 18 12 14 1 19 12 15 1 20 13 16 1 21 13 29 1 22 14 17 1 23 14 30 1 24 14 31 1 25 15 18 1 26 15 32 1 27 15 33 1 28 16 19 1 29 16 20 1 30 16 34 1 31 17 21 1 32 17 35 1 33 17 36 1 34 18 21 1 35 18 37 1 36 18 38 1 37 19 22 1 38 19 23 1 39 19 39 1 40 20 24 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 25 3 46 23 24 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 @SUBSTRUCTURE 1 noname 1