@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4069 28 30 1 SMALL USER_CHARGES @ATOM 1 S1 4.6077 5.0515 -3.4544 S.3 1 noname -0.2119 2 C1 3.2326 4.3615 -2.6553 C.2 1 noname 0.0361 3 C2 5.5937 3.8846 -2.6383 C.2 1 noname 0.0149 4 C3 3.5216 3.2915 -1.8093 C.2 1 noname -0.0041 5 C4 4.8876 3.0276 -1.8062 C.2 1 noname -0.0132 6 C5 2.5615 2.5796 -1.0522 C.2 1 noname 0.0493 7 C6 2.4734 1.1566 -1.0821 C.2 1 noname 0.1075 8 C7 1.6575 3.2796 -0.2381 C.2 1 noname 0.0152 9 O1 3.2604 0.5046 -1.8081 O.2 1 noname -0.2732 10 N1 1.5264 0.4886 -0.3301 N.3 1 noname -0.1019 11 C8 0.6934 2.5916 0.5248 C.2 1 noname 0.0068 12 C9 0.6413 1.1817 0.4669 C.2 1 noname 0.0572 13 C10 1.4354 -0.9433 -0.3620 C.3 1 noname 0.0012 14 C11 -0.2316 3.2477 1.3549 C.2 1 noname 0.0247 15 N2 -0.2907 0.5267 1.2049 N.2 1 noname -0.2122 16 N3 -1.1346 2.5297 2.0639 N.2 1 noname -0.2387 17 C12 -1.1717 1.1798 1.9960 C.2 1 noname 0.0858 18 N4 -2.0738 0.4948 2.7051 N.3 1 noname -0.0800 19 H1 2.2866 4.7156 -2.8033 H 1 noname 0.0745 20 H2 6.6057 3.8326 -2.7583 H 1 noname 0.0739 21 H3 5.3266 2.2866 -1.2582 H 1 noname 0.0637 22 H4 1.6974 4.3007 -0.1921 H 1 noname 0.0638 23 H5 1.5873 -1.3412 0.6429 H 1 noname 0.0404 24 H6 0.4453 -1.2382 -0.7130 H 1 noname 0.0404 25 H7 2.1763 -1.3972 -1.0200 H 1 noname 0.0404 26 H8 -0.2316 4.2658 1.4289 H 1 noname 0.0848 27 H9 -2.0958 -0.4731 2.6511 H 1 noname 0.1273 28 H10 -2.7039 0.9668 3.2701 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 19 1 5 3 5 2 6 3 20 1 7 4 6 1 8 4 5 1 9 5 21 1 10 6 7 1 11 6 8 2 12 7 9 2 13 7 10 1 14 8 11 1 15 8 22 1 16 10 12 1 17 10 13 1 18 11 14 1 19 11 12 2 20 12 15 1 21 13 23 1 22 13 24 1 23 13 25 1 24 14 16 2 25 14 26 1 26 15 17 2 27 16 17 1 28 17 18 1 29 18 27 1 30 18 28 1 @SUBSTRUCTURE 1 noname 1