@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446157 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 5.8650 -7.3795 3.1961 O.2 1 noname -0.2922 2 C1 5.5550 -6.1815 3.0102 C.2 1 noname 0.0279 3 N1 4.6339 -5.6805 3.8442 N.3 1 noname -0.0838 4 C2 6.1969 -5.4175 2.0113 C.2 1 noname 0.0321 5 C3 7.2869 -5.8415 1.2553 C.2 1 noname -0.0005 6 C4 5.9729 -4.1015 1.5873 C.2 1 noname 0.0549 7 N2 7.6828 -4.8174 0.4823 N.3 1 noname -0.0152 8 N3 7.8658 -7.0544 1.3033 N.3 1 noname -0.1245 9 N4 6.9138 -3.7954 0.6753 N.2 1 noname -0.3392 10 C5 4.9619 -3.1814 1.9453 C.2 1 noname -0.0221 11 C6 8.7838 -4.8164 -0.4165 C.3 1 noname -0.0197 12 C7 5.2988 -1.8314 2.1824 C.2 1 noname -0.0142 13 C8 3.6048 -3.5644 2.0084 C.2 1 noname -0.0231 14 C9 10.1287 -4.8763 0.3324 C.3 1 noname -0.0211 15 C10 4.3088 -0.8864 2.5204 C.2 1 noname -0.0315 16 C11 2.6088 -2.6333 2.3434 C.2 1 noname -0.0372 17 C12 11.2917 -4.9173 -0.6724 C.3 1 noname -0.0359 18 C13 10.2977 -3.6533 1.2505 C.3 1 noname -0.0359 19 C14 2.9497 -1.2933 2.6065 C.2 1 noname -0.0280 20 C15 4.6517 0.4576 2.7765 C.2 1 noname -0.0464 21 C16 12.6327 -4.9172 0.0745 C.3 1 noname -0.0018 22 C17 11.6736 -3.6862 1.9295 C.3 1 noname -0.0018 23 C18 1.9597 -0.3493 2.9475 C.2 1 noname -0.0454 24 C19 3.6557 1.3886 3.1165 C.2 1 noname -0.0569 25 N5 12.7466 -3.7102 0.9155 N.3 1 noname -0.3062 26 C20 2.3137 0.9867 3.2025 C.2 1 noname -0.0568 27 C21 14.0596 -3.6901 1.5825 C.3 1 noname -0.0133 28 H1 4.3809 -4.7474 3.7973 H 1 noname 0.1274 29 H2 4.2389 -6.2555 4.5173 H 1 noname 0.1274 30 H3 7.5148 -7.7323 1.9034 H 1 noname 0.1256 31 H4 8.6298 -7.2503 0.7394 H 1 noname 0.1256 32 H5 8.7587 -3.9033 -1.0145 H 1 noname 0.0493 33 H6 8.7007 -5.6703 -1.0905 H 1 noname 0.0493 34 H7 6.2758 -1.5363 2.1164 H 1 noname 0.0636 35 H8 3.3308 -4.5273 1.8034 H 1 noname 0.0629 36 H9 10.1637 -5.7813 0.9395 H 1 noname 0.0320 37 H10 1.6357 -2.9403 2.3904 H 1 noname 0.0629 38 H11 11.2447 -4.0442 -1.3244 H 1 noname 0.0283 39 H12 11.2177 -5.8202 -1.2804 H 1 noname 0.0283 40 H13 10.2106 -2.7382 0.6625 H 1 noname 0.0283 41 H14 9.5226 -3.6582 2.0165 H 1 noname 0.0283 42 H15 5.6237 0.7646 2.7185 H 1 noname 0.0629 43 H16 12.7046 -5.8162 0.6895 H 1 noname 0.0430 44 H17 13.4386 -4.9272 -0.6604 H 1 noname 0.0430 45 H18 11.7386 -4.5682 2.5695 H 1 noname 0.0430 46 H19 11.7756 -2.7932 2.5476 H 1 noname 0.0430 47 H20 0.9787 -0.6262 3.0136 H 1 noname 0.0629 48 H21 3.9097 2.3597 3.3025 H 1 noname 0.0622 49 H22 1.5936 1.6657 3.4506 H 1 noname 0.0622 50 H23 14.1526 -2.7831 2.1826 H 1 noname 0.0394 51 H24 14.1716 -4.5611 2.2306 H 1 noname 0.0394 52 H25 14.8526 -3.6951 0.8346 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 28 1 5 3 29 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 30 1 15 8 31 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 32 1 20 11 33 1 21 12 15 1 22 12 34 1 23 13 16 2 24 13 35 1 25 14 17 1 26 14 18 1 27 14 36 1 28 15 19 1 29 15 20 2 30 16 19 1 31 16 37 1 32 17 21 1 33 17 38 1 34 17 39 1 35 18 22 1 36 18 40 1 37 18 41 1 38 19 23 2 39 20 24 1 40 20 42 1 41 21 25 1 42 21 43 1 43 21 44 1 44 22 25 1 45 22 45 1 46 22 46 1 47 23 26 1 48 23 47 1 49 24 26 2 50 24 48 1 51 25 27 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 @SUBSTRUCTURE 1 noname 1