@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4070 31 33 1 SMALL USER_CHARGES @ATOM 1 S1 4.6093 5.0533 -3.4556 S.3 1 noname -0.2119 2 C1 3.2383 4.3614 -2.6526 C.2 1 noname 0.0361 3 C2 5.5992 3.8884 -2.6426 C.2 1 noname 0.0149 4 C3 3.5303 3.2915 -1.8076 C.2 1 noname -0.0041 5 C4 4.8972 3.0295 -1.8086 C.2 1 noname -0.0132 6 C5 2.5723 2.5755 -1.0526 C.2 1 noname 0.0493 7 C6 2.4913 1.1527 -1.0836 C.2 1 noname 0.1075 8 C7 1.6643 3.2715 -0.2386 C.2 1 noname 0.0153 9 O1 3.2802 0.5047 -1.8095 O.2 1 noname -0.2732 10 N1 1.5453 0.4797 -0.3336 N.3 1 noname -0.1019 11 C8 0.7043 2.5786 0.5233 C.2 1 noname 0.0076 12 C9 0.6594 1.1688 0.4643 C.2 1 noname 0.0575 13 C10 1.4593 -0.9520 -0.3675 C.3 1 noname 0.0012 14 C11 -0.2245 3.2286 1.3533 C.2 1 noname 0.0250 15 N2 -0.2695 0.5098 1.2033 N.2 1 noname -0.2107 16 N3 -1.1235 2.5047 2.0612 N.2 1 noname -0.2373 17 C12 -1.1575 1.1539 1.9973 C.2 1 noname 0.0870 18 N4 -2.0725 0.4869 2.7253 N.3 1 noname -0.0722 19 C13 -2.1765 -0.9268 2.7223 C.3 1 noname -0.0086 20 H1 2.2904 4.7134 -2.7976 H 1 noname 0.0745 21 H2 6.6101 3.8374 -2.7665 H 1 noname 0.0739 22 H3 5.3381 2.2885 -1.2616 H 1 noname 0.0637 23 H4 1.6993 4.2926 -0.1926 H 1 noname 0.0638 24 H5 0.4713 -1.2500 -0.7215 H 1 noname 0.0404 25 H6 1.6092 -1.3520 0.6373 H 1 noname 0.0404 26 H7 2.2042 -1.4030 -1.0244 H 1 noname 0.0404 27 H8 -0.2306 4.2476 1.4283 H 1 noname 0.0848 28 H9 -2.6845 0.9999 3.2743 H 1 noname 0.1308 29 H10 -2.9915 -1.2258 3.3813 H 1 noname 0.0396 30 H11 -2.3845 -1.2858 1.7134 H 1 noname 0.0396 31 H12 -1.2476 -1.3708 3.0814 H 1 noname 0.0396 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 20 1 5 3 5 2 6 3 21 1 7 4 6 1 8 4 5 1 9 5 22 1 10 6 7 1 11 6 8 2 12 7 9 2 13 7 10 1 14 8 11 1 15 8 23 1 16 10 12 1 17 10 13 1 18 11 14 1 19 11 12 2 20 12 15 1 21 13 24 1 22 13 25 1 23 13 26 1 24 14 16 2 25 14 27 1 26 15 17 2 27 16 17 1 28 17 18 1 29 18 19 1 30 18 28 1 31 19 29 1 32 19 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1