@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4074 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.4929 0.6106 -1.7453 O.2 1 noname -0.2732 2 C1 2.6269 1.2286 -1.0824 C.2 1 noname 0.1071 3 N1 1.6759 0.5247 -0.3693 N.3 1 noname -0.1005 4 C2 2.6488 2.6526 -1.0623 C.2 1 noname 0.0433 5 C3 0.7279 1.1887 0.3806 C.2 1 noname 0.0592 6 C4 1.6769 -0.9131 -0.3923 C.3 1 noname 0.0098 7 C5 3.6127 3.3936 -1.7802 C.2 1 noname -0.0361 8 C6 1.6798 3.3236 -0.3013 C.2 1 noname 0.0152 9 N2 -0.2090 0.5048 1.0846 N.2 1 noname -0.2009 10 C7 0.7128 2.5997 0.4246 C.2 1 noname 0.0154 11 C8 2.3558 -1.4760 0.8646 C.3 1 noname -0.0515 12 C9 4.6146 4.1176 -1.0982 C.2 1 noname -0.0369 13 C10 3.5857 3.4196 -3.1911 C.2 1 noname -0.0369 14 C11 -1.1610 1.1158 1.8326 C.2 1 noname 0.0902 15 C12 -0.2801 3.2206 1.1997 C.2 1 noname 0.0266 16 C13 5.5735 4.8536 -1.8152 C.2 1 noname -0.0545 17 C14 4.5456 4.1566 -3.9070 C.2 1 noname -0.0545 18 N3 -1.1801 2.4677 1.8746 N.2 1 noname -0.2279 19 N4 -2.1050 0.4409 2.5316 N.3 1 noname 0.0298 20 C15 5.5385 4.8736 -3.2190 C.2 1 noname -0.0509 21 C16 -2.2431 -0.9079 2.5987 C.2 1 noname -0.0304 22 C17 -1.1522 -1.7868 2.7747 C.2 1 noname -0.0554 23 C18 -3.5460 -1.4398 2.5377 C.2 1 noname -0.0554 24 C19 -1.3592 -3.1737 2.8567 C.2 1 noname -0.0623 25 C20 -3.7551 -2.8277 2.6217 C.2 1 noname -0.0623 26 C21 -2.6612 -3.6947 2.7787 C.2 1 noname -0.0807 27 H1 0.6559 -1.2941 -0.4503 H 1 noname 0.0437 28 H2 2.2118 -1.2991 -1.2632 H 1 noname 0.0437 29 H3 1.6718 4.3456 -0.2722 H 1 noname 0.0638 30 H4 2.3307 -2.5650 0.8327 H 1 noname 0.0244 31 H5 3.3917 -1.1400 0.9016 H 1 noname 0.0244 32 H6 1.8348 -1.1330 1.7586 H 1 noname 0.0244 33 H7 4.6546 4.1096 -0.0773 H 1 noname 0.0629 34 H8 2.8707 2.9027 -3.7050 H 1 noname 0.0629 35 H9 -0.3311 4.2387 1.2607 H 1 noname 0.0848 36 H10 6.2954 5.3726 -1.3162 H 1 noname 0.0622 37 H11 4.5205 4.1707 -4.9269 H 1 noname 0.0622 38 H12 -2.7720 0.9759 2.9866 H 1 noname 0.1373 39 H13 6.2354 5.4077 -3.7400 H 1 noname 0.0622 40 H14 -0.2042 -1.4188 2.8487 H 1 noname 0.0639 41 H15 -4.3481 -0.8178 2.4247 H 1 noname 0.0639 42 H16 -0.5643 -3.8016 2.9777 H 1 noname 0.0623 43 H17 -4.7021 -3.2047 2.5708 H 1 noname 0.0623 44 H18 -2.8122 -4.7026 2.8408 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 27 1 12 6 28 1 13 7 12 2 14 7 13 1 15 8 10 1 16 8 29 1 17 9 14 1 18 10 15 2 19 11 30 1 20 11 31 1 21 11 32 1 22 12 16 1 23 12 33 1 24 13 17 2 25 13 34 1 26 14 18 2 27 14 19 1 28 15 18 1 29 15 35 1 30 16 20 2 31 16 36 1 32 17 20 1 33 17 37 1 34 19 21 1 35 19 38 1 36 20 39 1 37 21 22 2 38 21 23 1 39 22 24 1 40 22 40 1 41 23 25 2 42 23 41 1 43 24 26 2 44 24 42 1 45 25 26 1 46 25 43 1 47 26 44 1 @SUBSTRUCTURE 1 noname 1