@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441535 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 1.9417 -5.6560 1.4119 O.2 1 noname -0.2809 2 C1 3.0657 -5.2790 1.0119 C.2 1 noname 0.0639 3 N1 3.1817 -4.0309 0.4770 N.3 1 noname 0.0142 4 C2 4.2037 -6.1169 1.1030 C.2 1 noname 0.0630 5 C3 4.3677 -3.5378 0.0190 C.2 1 noname -0.0809 6 N2 4.1166 -7.3639 1.6271 N.2 1 noname -0.2213 7 C4 5.4477 -5.6279 0.6340 C.2 1 noname 0.0489 8 C5 5.5256 -4.3218 0.0861 C.2 1 noname -0.0104 9 C6 5.1966 -8.1729 1.7151 C.2 1 noname 0.0561 10 C7 6.5577 -6.4919 0.7361 C.2 1 noname 0.0621 11 N3 6.3926 -7.7288 1.2701 N.2 1 noname -0.2193 12 N4 7.7786 -6.1028 0.3001 N.3 1 noname -0.1514 13 C8 8.9506 -6.9138 0.3162 C.3 1 noname 0.0258 14 C9 9.5486 -7.1577 -1.0907 C.3 1 noname 0.0660 15 C10 10.0536 -6.2087 1.1243 C.3 1 noname -0.0312 16 C11 8.7025 -6.7617 -2.1896 C.2 1 noname 0.1426 17 C12 10.8955 -6.4207 -1.1076 C.3 1 noname -0.0387 18 C13 11.3485 -6.4597 0.3503 C.3 1 noname -0.0502 19 O2 8.3014 -7.6106 -2.9726 O.2 1 noname -0.2523 20 O3 8.3854 -5.4756 -2.3416 O.3 1 noname -0.2059 21 C14 7.4824 -5.0936 -3.3796 C.3 1 noname 0.0536 22 C15 7.3353 -3.5695 -3.3846 C.3 1 noname -0.0409 23 H1 2.3896 -3.4748 0.4230 H 1 noname 0.1368 24 H2 4.4106 -2.5968 -0.3728 H 1 noname 0.0754 25 H3 6.4096 -3.9458 -0.2568 H 1 noname 0.0641 26 H4 5.1086 -9.1089 2.1122 H 1 noname 0.1062 27 H5 7.8616 -5.2137 -0.0787 H 1 noname 0.1499 28 H6 8.7606 -7.8867 0.7733 H 1 noname 0.0551 29 H7 9.7555 -8.2267 -1.1776 H 1 noname 0.0433 30 H8 10.1186 -6.6127 2.1353 H 1 noname 0.0290 31 H9 9.8685 -5.1346 1.1673 H 1 noname 0.0290 32 H10 10.7675 -5.3816 -1.4166 H 1 noname 0.0275 33 H11 11.6135 -6.9206 -1.7586 H 1 noname 0.0275 34 H12 12.0935 -5.6916 0.5583 H 1 noname 0.0268 35 H13 11.7435 -7.4477 0.5923 H 1 noname 0.0268 36 H14 7.8693 -5.4175 -4.3465 H 1 noname 0.0570 37 H15 6.5063 -5.5495 -3.2065 H 1 noname 0.0570 38 H16 6.6482 -3.2734 -4.1775 H 1 noname 0.0254 39 H17 6.9442 -3.2334 -2.4255 H 1 noname 0.0254 40 H18 8.3083 -3.1084 -3.5595 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 24 1 10 6 9 1 11 7 10 2 12 7 8 1 13 8 25 1 14 9 11 2 15 9 26 1 16 10 12 1 17 10 11 1 18 12 13 1 19 12 27 1 20 13 14 1 21 13 15 1 22 13 28 1 23 14 16 1 24 14 17 1 25 14 29 1 26 15 18 1 27 15 30 1 28 15 31 1 29 16 19 2 30 16 20 1 31 17 18 1 32 17 32 1 33 17 33 1 34 18 34 1 35 18 35 1 36 20 21 1 37 21 22 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 @SUBSTRUCTURE 1 noname 1