@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446175 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 5.9520 -6.6539 3.5857 O.2 1 noname -0.2922 2 C1 5.5069 -5.5728 3.1407 C.2 1 noname 0.0279 3 N1 4.3608 -5.1437 3.6868 N.3 1 noname -0.0838 4 C2 6.1689 -4.8987 2.0898 C.2 1 noname 0.0324 5 C3 7.2519 -5.3997 1.3728 C.2 1 noname 0.0002 6 C4 5.8949 -3.6636 1.4878 C.2 1 noname 0.0551 7 N2 7.5529 -4.5236 0.3988 N.3 1 noname -0.0143 8 N3 7.8739 -6.5717 1.5928 N.3 1 noname -0.1244 9 N4 6.7549 -3.5056 0.4648 N.2 1 noname -0.3386 10 C5 4.9558 -2.6635 1.8259 C.2 1 noname -0.0221 11 C6 8.5869 -4.6576 -0.5741 C.3 1 noname -0.0177 12 C7 4.7748 -2.2385 3.1600 C.2 1 noname -0.0141 13 C8 4.2287 -2.0185 0.8029 C.2 1 noname -0.0231 14 C9 7.9848 -4.6515 -1.9882 C.3 1 noname -0.0447 15 C10 9.5999 -3.5114 -0.4271 C.3 1 noname -0.0447 16 C11 3.8527 -1.2214 3.4780 C.2 1 noname -0.0315 17 C12 3.3087 -1.0004 1.1049 C.2 1 noname -0.0372 18 C13 3.1086 -0.5973 2.4390 C.2 1 noname -0.0280 19 C14 3.6606 -0.8123 4.8141 C.2 1 noname -0.0464 20 C15 2.1855 0.4196 2.7571 C.2 1 noname -0.0454 21 C16 2.7376 0.2017 5.1181 C.2 1 noname -0.0569 22 C17 2.0005 0.8157 4.0921 C.2 1 noname -0.0568 23 H1 3.9278 -4.3427 3.3609 H 1 noname 0.1274 24 H2 3.9528 -5.6587 4.4009 H 1 noname 0.1274 25 H3 7.5759 -7.1456 2.3179 H 1 noname 0.1256 26 H4 8.6169 -6.8437 1.0328 H 1 noname 0.1256 27 H5 9.1209 -5.5995 -0.4391 H 1 noname 0.0521 28 H6 5.3237 -2.6704 3.9070 H 1 noname 0.0636 29 H7 4.3607 -2.2914 -0.1730 H 1 noname 0.0629 30 H8 7.4748 -3.7044 -2.1721 H 1 noname 0.0250 31 H9 7.2698 -5.4685 -2.0831 H 1 noname 0.0250 32 H10 8.7768 -4.7815 -2.7252 H 1 noname 0.0250 33 H11 10.4029 -3.6354 -1.1541 H 1 noname 0.0250 34 H12 9.1058 -2.5534 -0.5941 H 1 noname 0.0250 35 H13 10.0229 -3.5264 0.5779 H 1 noname 0.0250 36 H14 2.7886 -0.5573 0.3459 H 1 noname 0.0629 37 H15 4.1886 -1.2503 5.5711 H 1 noname 0.0629 38 H16 1.6444 0.8767 2.0211 H 1 noname 0.0629 39 H17 2.6015 0.4927 6.0872 H 1 noname 0.0622 40 H18 1.3304 1.5518 4.3172 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 23 1 5 3 24 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 25 1 15 8 26 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 27 1 21 12 16 1 22 12 28 1 23 13 17 2 24 13 29 1 25 14 30 1 26 14 31 1 27 14 32 1 28 15 33 1 29 15 34 1 30 15 35 1 31 16 18 1 32 16 19 2 33 17 18 1 34 17 36 1 35 18 20 2 36 19 21 1 37 19 37 1 38 20 22 1 39 20 38 1 40 21 22 2 41 21 39 1 42 22 40 1 @SUBSTRUCTURE 1 noname 1