@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4066 37 40 1 SMALL USER_CHARGES @ATOM 1 S1 5.2920 5.3804 -2.5554 S.3 1 noname -0.2119 2 C1 4.2599 4.6054 -1.3993 C.2 1 noname 0.0361 3 C2 4.8220 4.1694 -3.7004 C.2 1 noname 0.0149 4 C3 3.5919 3.4765 -1.8733 C.2 1 noname -0.0041 5 C4 3.9249 3.2354 -3.2023 C.2 1 noname -0.0132 6 C5 2.6929 2.6935 -1.1122 C.2 1 noname 0.0494 7 C6 2.8138 1.2755 -1.0132 C.2 1 noname 0.1076 8 C7 1.6368 3.3146 -0.4262 C.2 1 noname 0.0161 9 O1 3.7518 0.6935 -1.6071 O.2 1 noname -0.2732 10 N1 1.9168 0.5375 -0.2651 N.3 1 noname -0.1019 11 C8 0.7257 2.5556 0.3338 C.2 1 noname 0.0152 12 C9 0.8837 1.1546 0.4038 C.2 1 noname 0.0591 13 C10 2.0357 -0.8884 -0.1650 C.3 1 noname 0.0012 14 C11 -0.3473 3.1266 1.0348 C.2 1 noname 0.0266 15 N2 0.0006 0.4326 1.1389 N.2 1 noname -0.2011 16 N3 -1.1853 2.3367 1.7469 N.2 1 noname -0.2280 17 C12 -1.0324 0.9937 1.8139 C.2 1 noname 0.0902 18 N4 -1.9354 0.3087 2.5590 N.3 1 noname 0.0325 19 C13 -2.0325 -1.0282 2.8091 C.2 1 noname -0.0102 20 C14 -3.1056 -1.4121 3.6362 C.2 1 noname -0.0206 21 C15 -1.1665 -2.0331 2.3181 C.2 1 noname -0.0206 22 C16 -3.2936 -2.7661 3.9562 C.2 1 noname -0.0032 23 C17 -1.3946 -3.3741 2.6642 C.2 1 noname -0.0032 24 N5 -2.4397 -3.6961 3.4652 N.2 1 noname -0.2760 25 H1 4.1559 4.9535 -0.4452 H 1 noname 0.0745 26 H2 5.1749 4.1455 -4.6573 H 1 noname 0.0739 27 H3 3.5538 2.4614 -3.7553 H 1 noname 0.0637 28 H4 1.5198 4.3296 -0.4801 H 1 noname 0.0638 29 H5 2.8867 -1.2794 -0.7240 H 1 noname 0.0404 30 H6 2.1586 -1.1733 0.8809 H 1 noname 0.0404 31 H7 1.1306 -1.3593 -0.5550 H 1 noname 0.0404 32 H8 -0.5043 4.1357 1.0139 H 1 noname 0.0848 33 H9 -2.6145 0.8608 2.9771 H 1 noname 0.1373 34 H10 -3.7506 -0.7131 4.0062 H 1 noname 0.0655 35 H11 -0.3765 -1.8121 1.7182 H 1 noname 0.0655 36 H12 -4.0687 -3.0491 4.5573 H 1 noname 0.0839 37 H13 -0.7756 -4.1061 2.3152 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 25 1 5 3 5 2 6 3 26 1 7 4 6 1 8 4 5 1 9 5 27 1 10 6 7 1 11 6 8 2 12 7 9 2 13 7 10 1 14 8 11 1 15 8 28 1 16 10 12 1 17 10 13 1 18 11 14 1 19 11 12 2 20 12 15 1 21 13 29 1 22 13 30 1 23 13 31 1 24 14 16 2 25 14 32 1 26 15 17 2 27 16 17 1 28 17 18 1 29 18 19 1 30 18 33 1 31 19 20 2 32 19 21 1 33 20 22 1 34 20 34 1 35 21 23 2 36 21 35 1 37 22 24 2 38 22 36 1 39 23 24 1 40 23 37 1 @SUBSTRUCTURE 1 noname 1