@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444056 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 9.0456 -17.8696 -0.3644 S.3 1 noname -0.0382 2 C1 10.3786 -17.1645 0.4916 C.2 1 noname 0.0861 3 C2 8.0365 -16.4515 -0.8363 C.3 1 noname -0.0106 4 N1 10.4725 -15.8294 0.6567 N.2 1 noname -0.2140 5 N2 11.3466 -17.9455 1.0107 N.2 1 noname -0.2384 6 C3 11.4955 -15.2373 1.3188 C.2 1 noname 0.0647 7 C4 12.3936 -17.4194 1.6847 C.2 1 noname 0.0351 8 N3 11.4525 -13.8842 1.4098 N.3 1 noname -0.0975 9 C5 12.5355 -16.0253 1.8848 C.2 1 noname 0.0161 10 C6 10.4334 -13.0701 0.8409 C.3 1 noname 0.0129 11 C7 13.6495 -15.4752 2.6029 C.2 1 noname 0.0189 12 C8 10.5473 -13.0221 -0.6961 C.3 1 noname -0.0349 13 C9 10.5793 -11.6490 1.4119 C.3 1 noname -0.0349 14 N4 13.7535 -14.1261 2.7629 N.2 1 noname -0.2406 15 C10 14.6835 -16.2552 3.1780 C.2 1 noname -0.0126 16 C11 9.4762 -12.0930 -1.2870 C.3 1 noname -0.0255 17 C12 9.5053 -10.7189 0.8259 C.3 1 noname -0.0255 18 C13 14.7545 -13.4880 3.4180 C.2 1 noname 0.0006 19 C14 15.7405 -15.6381 3.8670 C.2 1 noname -0.0376 20 C15 9.6112 -10.6779 -0.7060 C.3 1 noname 0.0542 21 C16 15.7835 -14.2430 3.9921 C.2 1 noname -0.0271 22 O1 8.5771 -9.8558 -1.2289 O.3 1 noname -0.3930 23 H1 7.1564 -16.7985 -1.3783 H 1 noname 0.0348 24 H2 7.7204 -15.9124 0.0577 H 1 noname 0.0348 25 H3 8.6155 -15.7854 -1.4753 H 1 noname 0.0348 26 H4 13.0846 -18.0754 2.0458 H 1 noname 0.0848 27 H5 12.1464 -13.4361 1.9119 H 1 noname 0.1299 28 H6 9.4513 -13.4570 1.1229 H 1 noname 0.0468 29 H7 11.5363 -12.6570 -0.9770 H 1 noname 0.0283 30 H8 10.4102 -14.0191 -1.1121 H 1 noname 0.0283 31 H9 11.5673 -11.2549 1.1700 H 1 noname 0.0283 32 H10 10.4663 -11.6809 2.4960 H 1 noname 0.0283 33 H11 14.6865 -17.2722 3.1090 H 1 noname 0.0645 34 H12 9.5952 -12.0499 -2.3700 H 1 noname 0.0293 35 H13 8.4861 -12.4889 -1.0550 H 1 noname 0.0293 36 H14 9.6442 -9.7139 1.2260 H 1 noname 0.0293 37 H15 8.5172 -11.0819 1.1130 H 1 noname 0.0293 38 H16 14.7554 -12.4710 3.4911 H 1 noname 0.0839 39 H17 16.4805 -16.2071 4.2781 H 1 noname 0.0623 40 H18 10.5772 -10.2598 -0.9919 H 1 noname 0.0600 41 H19 16.5485 -13.7870 4.4902 H 1 noname 0.0638 42 H20 8.6011 -8.9267 -0.9159 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 23 1 6 3 24 1 7 3 25 1 8 4 6 1 9 5 7 2 10 6 8 1 11 6 9 2 12 7 9 1 13 7 26 1 14 8 10 1 15 8 27 1 16 9 11 1 17 10 12 1 18 10 13 1 19 10 28 1 20 11 14 2 21 11 15 1 22 12 16 1 23 12 29 1 24 12 30 1 25 13 17 1 26 13 31 1 27 13 32 1 28 14 18 1 29 15 19 2 30 15 33 1 31 16 20 1 32 16 34 1 33 16 35 1 34 17 20 1 35 17 36 1 36 17 37 1 37 18 21 2 38 18 38 1 39 19 21 1 40 19 39 1 41 20 22 1 42 20 40 1 43 21 41 1 44 22 42 1 @SUBSTRUCTURE 1 noname 1