@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443188 46 50 1 SMALL USER_CHARGES @ATOM 1 S1 28.0783 -21.8421 1.1555 S.3 1 noname -0.1496 2 C1 27.7363 -20.2201 1.6795 C.2 1 noname 0.1124 3 C2 29.7212 -21.3321 0.9995 C.2 1 noname 0.0479 4 N1 28.7891 -19.3861 1.7255 N.2 1 noname -0.1904 5 N2 26.5142 -19.7691 2.0285 N.3 1 noname -0.0921 6 C3 29.9161 -19.9981 1.3455 C.2 1 noname 0.0391 7 C4 30.7961 -22.1280 0.5736 C.2 1 noname 0.0068 8 C5 25.3792 -20.5020 2.0235 C.2 1 noname 0.1408 9 C6 31.1920 -19.4231 1.2766 C.2 1 noname -0.0030 10 C7 32.1000 -21.5769 0.4907 C.2 1 noname -0.0227 11 O1 25.3432 -21.7089 1.6926 O.2 1 noname -0.2727 12 C8 24.1333 -19.8530 2.4286 C.3 1 noname 0.0406 13 C9 32.2750 -20.2140 0.8497 C.2 1 noname -0.0237 14 C10 33.1999 -22.3678 0.0578 C.2 1 noname 0.0100 15 C11 23.6823 -18.5450 1.7627 C.3 1 noname -0.0043 16 C12 22.9113 -19.8449 1.5076 C.3 1 noname -0.0339 17 C13 33.2079 -23.7107 -0.3151 C.2 1 noname 0.0275 18 C14 34.5298 -21.9868 -0.0971 C.2 1 noname -0.0736 19 C15 23.0912 -17.4490 2.5387 C.2 1 noname -0.0644 20 N3 34.4518 -24.0797 -0.6610 N.2 1 noname -0.2990 21 N4 35.2227 -23.0497 -0.5260 N.3 1 noname -0.0304 22 C16 23.7501 -16.9519 3.6777 C.2 1 noname -0.0465 23 C17 21.8692 -16.8759 2.1388 C.2 1 noname -0.0465 24 C18 23.1881 -15.8949 4.4137 C.2 1 noname -0.0294 25 C19 21.3092 -15.8199 2.8768 C.2 1 noname -0.0294 26 C20 21.9651 -15.3199 4.0228 C.2 1 noname -0.0002 27 O2 21.4851 -14.2959 4.7868 O.3 1 noname -0.2774 28 C21 20.2521 -13.6309 4.4958 C.3 1 noname 0.0423 29 H1 26.4452 -18.8421 2.3025 H 1 noname 0.1394 30 H2 30.6160 -23.1009 0.3277 H 1 noname 0.0644 31 H3 31.3340 -18.4451 1.5307 H 1 noname 0.0646 32 H4 23.9852 -20.0209 3.4956 H 1 noname 0.0404 33 H5 33.1979 -19.7800 0.8037 H 1 noname 0.0629 34 H6 24.2552 -18.1159 0.9398 H 1 noname 0.0360 35 H7 22.9572 -20.3198 0.5277 H 1 noname 0.0281 36 H8 21.9192 -19.9988 1.9327 H 1 noname 0.0281 37 H9 32.3978 -24.3307 -0.3280 H 1 noname 0.0863 38 H10 34.9217 -21.0628 0.0819 H 1 noname 0.0813 39 H11 36.1746 -23.0477 -0.7119 H 1 noname 0.1747 40 H12 24.6391 -17.3579 3.9737 H 1 noname 0.0626 41 H13 21.3872 -17.2269 1.3108 H 1 noname 0.0626 42 H14 23.6731 -15.5419 5.2397 H 1 noname 0.0650 43 H15 20.4222 -15.4169 2.5758 H 1 noname 0.0650 44 H16 20.0880 -12.8509 5.2398 H 1 noname 0.0535 45 H17 20.2931 -13.1719 3.5079 H 1 noname 0.0535 46 H18 19.4221 -14.3379 4.5389 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 29 1 10 6 9 1 11 7 10 2 12 7 30 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 31 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 32 1 22 13 33 1 23 14 17 1 24 14 18 2 25 15 19 1 26 15 16 1 27 15 34 1 28 16 35 1 29 16 36 1 30 17 20 2 31 17 37 1 32 18 21 1 33 18 38 1 34 19 22 2 35 19 23 1 36 20 21 1 37 21 39 1 38 22 24 1 39 22 40 1 40 23 25 2 41 23 41 1 42 24 26 2 43 24 42 1 44 25 26 1 45 25 43 1 46 26 27 1 47 27 28 1 48 28 44 1 49 28 45 1 50 28 46 1 @SUBSTRUCTURE 1 noname 1