@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446259 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 35.9636 -21.5225 5.0452 O.2 1 noname -0.2544 2 C1 35.1546 -22.3024 4.4953 C.2 1 noname 0.1199 3 N1 34.1046 -21.8444 3.7604 N.3 1 noname -0.1264 4 N2 35.3915 -23.6233 4.6783 N.3 1 noname -0.1253 5 C2 33.7786 -20.5454 3.5324 C.2 1 noname -0.0231 6 C3 34.6555 -24.6542 4.1914 C.2 1 noname -0.0123 7 C4 32.4117 -20.2094 3.5145 C.2 1 noname -0.0384 8 C5 34.7345 -19.5404 3.2695 C.2 1 noname -0.0427 9 C6 33.2516 -24.7131 4.3054 C.2 1 noname -0.0280 10 C7 35.3374 -25.7361 3.6075 C.2 1 noname -0.0280 11 C8 31.9917 -18.8884 3.2605 C.2 1 noname -0.0500 12 C9 34.3275 -18.2205 3.0195 C.2 1 noname -0.0555 13 C10 32.5426 -25.8210 3.8115 C.2 1 noname -0.0307 14 C11 34.6294 -26.8450 3.1155 C.2 1 noname -0.0307 15 C12 32.9606 -17.8955 3.0186 C.2 1 noname -0.0641 16 C13 30.5537 -18.5524 3.2606 C.3 1 noname 0.0049 17 C14 33.2205 -26.8959 3.1955 C.2 1 noname -0.0365 18 C15 29.7977 -19.2453 2.1147 C.3 1 noname -0.0613 19 C16 32.5165 -28.0278 2.7206 C.2 1 noname 0.0463 20 C17 31.3285 -28.1068 1.9887 C.2 1 noname 0.0450 21 C18 32.8874 -29.3577 2.9426 C.2 1 noname 0.0486 22 C19 30.4635 -27.1738 1.3908 C.2 1 noname 0.0642 23 C20 31.0245 -29.4566 1.8387 C.2 1 noname 0.1306 24 O2 31.9794 -30.2156 2.4187 O.3 1 noname -0.3401 25 N3 29.3605 -27.6327 0.7468 N.2 1 noname -0.2297 26 N4 30.6864 -25.8528 1.3888 N.3 1 noname -0.1102 27 N5 29.9165 -29.8726 1.1848 N.2 1 noname -0.2015 28 C21 29.0745 -28.9565 0.6449 C.2 1 noname 0.0648 29 H1 33.5036 -22.5113 3.3984 H 1 noname 0.1385 30 H2 36.1945 -23.8512 5.1713 H 1 noname 0.1385 31 H3 31.7137 -20.9323 3.6925 H 1 noname 0.0642 32 H4 35.7294 -19.7674 3.2565 H 1 noname 0.0639 33 H5 32.7406 -23.9541 4.7584 H 1 noname 0.0639 34 H6 36.3564 -25.7191 3.5375 H 1 noname 0.0639 35 H7 35.0234 -17.4985 2.8345 H 1 noname 0.0623 36 H8 31.5276 -25.8450 3.9205 H 1 noname 0.0629 37 H9 35.1523 -27.6139 2.6926 H 1 noname 0.0629 38 H10 32.6735 -16.9325 2.8356 H 1 noname 0.0625 39 H11 30.1137 -18.8584 4.2116 H 1 noname 0.0313 40 H12 30.4137 -17.4755 3.1536 H 1 noname 0.0313 41 H13 28.7517 -18.9403 2.1417 H 1 noname 0.0234 42 H14 30.2266 -18.9543 1.1548 H 1 noname 0.0234 43 H15 29.8516 -20.3283 2.2227 H 1 noname 0.0234 44 H16 33.7193 -29.6516 3.4566 H 1 noname 0.0908 45 H17 31.4823 -25.4888 1.8018 H 1 noname 0.1258 46 H18 30.0544 -25.2618 0.9518 H 1 noname 0.1258 47 H19 28.2345 -29.2625 0.1529 H 1 noname 0.1063 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 1 7 4 30 1 8 5 7 2 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 31 1 14 8 12 2 15 8 32 1 16 9 13 1 17 9 33 1 18 10 14 2 19 10 34 1 20 11 15 2 21 11 16 1 22 12 15 1 23 12 35 1 24 13 17 2 25 13 36 1 26 14 17 1 27 14 37 1 28 15 38 1 29 16 18 1 30 16 39 1 31 16 40 1 32 17 19 1 33 18 41 1 34 18 42 1 35 18 43 1 36 19 20 1 37 19 21 2 38 20 22 2 39 20 23 1 40 21 24 1 41 21 44 1 42 22 25 1 43 22 26 1 44 23 27 2 45 23 24 1 46 25 28 2 47 26 45 1 48 26 46 1 49 27 28 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1