@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4063 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.0448 -0.5215 3.0448 O.2 1 noname -0.2734 2 C1 2.2728 0.0385 2.2319 C.2 1 noname 0.1066 3 N1 1.3108 -0.7034 1.5749 N.3 1 noname -0.1019 4 C2 2.3947 1.4395 2.0039 C.2 1 noname 0.0431 5 C3 0.4467 -0.1033 0.6850 C.2 1 noname 0.0591 6 C4 1.1847 -2.1143 1.8000 C.3 1 noname 0.0012 7 C5 3.3667 2.2216 2.6670 C.2 1 noname -0.0361 8 C6 1.5167 2.0456 1.0920 C.2 1 noname 0.0151 9 N2 -0.5032 -0.8282 0.0440 N.2 1 noname -0.2012 10 C7 0.5357 1.2816 0.4280 C.2 1 noname 0.0151 11 C8 2.9776 3.2046 3.6030 C.2 1 noname -0.0369 12 C9 4.7406 2.0296 2.4040 C.2 1 noname -0.0369 13 C10 -1.3792 -0.2802 -0.8338 C.2 1 noname 0.0902 14 C11 -0.3712 1.8356 -0.4898 C.2 1 noname 0.0266 15 C12 3.9455 3.9807 4.2640 C.2 1 noname -0.0545 16 C13 5.7076 2.8056 3.0660 C.2 1 noname -0.0545 17 N3 -1.2933 1.0457 -1.0888 N.2 1 noname -0.2281 18 N4 -2.3313 -0.9951 -1.4808 N.3 1 noname 0.0298 19 C14 5.3105 3.7817 3.9951 C.2 1 noname -0.0509 20 C15 -2.5673 -2.3281 -1.3597 C.2 1 noname -0.0304 21 C16 -2.9193 -3.0371 -2.5246 C.2 1 noname -0.0554 22 C17 -2.5274 -3.0151 -0.1267 C.2 1 noname -0.0554 23 C18 -3.1984 -4.4140 -2.4676 C.2 1 noname -0.0623 24 C19 -2.8044 -4.3920 -0.0677 C.2 1 noname -0.0623 25 C20 -3.1374 -5.0919 -1.2386 C.2 1 noname -0.0807 26 H1 1.9107 -2.4903 2.5230 H 1 noname 0.0404 27 H2 0.1847 -2.3373 2.1780 H 1 noname 0.0404 28 H3 1.3337 -2.6493 0.8610 H 1 noname 0.0404 29 H4 1.5857 3.0486 0.9070 H 1 noname 0.0638 30 H5 1.9896 3.3586 3.8110 H 1 noname 0.0629 31 H6 5.0446 1.3216 1.7331 H 1 noname 0.0629 32 H7 -0.3433 2.8327 -0.7107 H 1 noname 0.0848 33 H8 3.6565 4.6877 4.9400 H 1 noname 0.0622 34 H9 6.6985 2.6607 2.8721 H 1 noname 0.0622 35 H10 -2.8683 -0.5111 -2.1267 H 1 noname 0.1373 36 H11 6.0124 4.3458 4.4751 H 1 noname 0.0622 37 H12 -2.9694 -2.5530 -3.4226 H 1 noname 0.0639 38 H13 -2.3014 -2.5160 0.7343 H 1 noname 0.0639 39 H14 -3.4474 -4.9200 -3.3175 H 1 noname 0.0623 40 H15 -2.7685 -4.8819 0.8273 H 1 noname 0.0623 41 H16 -3.3395 -6.0909 -1.1966 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 26 1 11 6 27 1 12 6 28 1 13 7 11 2 14 7 12 1 15 8 10 1 16 8 29 1 17 9 13 1 18 10 14 2 19 11 15 1 20 11 30 1 21 12 16 2 22 12 31 1 23 13 17 2 24 13 18 1 25 14 17 1 26 14 32 1 27 15 19 2 28 15 33 1 29 16 19 1 30 16 34 1 31 18 20 1 32 18 35 1 33 19 36 1 34 20 21 2 35 20 22 1 36 21 23 1 37 21 37 1 38 22 24 2 39 22 38 1 40 23 25 2 41 23 39 1 42 24 25 1 43 24 40 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1