@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446163 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 6.7182 -14.2592 3.6605 O.2 1 noname -0.2922 2 C1 7.6101 -14.0702 2.8086 C.2 1 noname 0.0279 3 N1 8.6441 -14.9211 2.8786 N.3 1 noname -0.0838 4 C2 7.5581 -13.0001 1.8836 C.2 1 noname 0.0327 5 C3 8.6570 -12.4911 1.1867 C.2 1 noname 0.0010 6 C4 6.4941 -12.1471 1.5437 C.2 1 noname 0.0554 7 N2 8.2680 -11.3901 0.5167 N.3 1 noname -0.0125 8 N3 9.9209 -12.9530 1.2227 N.3 1 noname -0.1242 9 N4 7.0090 -11.1951 0.7437 N.2 1 noname -0.3368 10 C5 5.0970 -12.1691 1.8307 C.2 1 noname -0.0137 11 C6 9.0729 -10.5310 -0.3091 C.3 1 noname -0.0123 12 C7 4.4080 -13.3310 2.2658 C.2 1 noname 0.0002 13 C8 4.3370 -10.9850 1.6148 C.2 1 noname -0.0164 14 C9 10.2099 -9.8860 0.5108 C.3 1 noname -0.0421 15 C10 9.6649 -11.3140 -1.4980 C.3 1 noname -0.0421 16 C11 8.2229 -9.3820 -0.8951 C.3 1 noname -0.0421 17 C12 3.0270 -13.2700 2.5148 C.2 1 noname -0.0442 18 C13 2.9510 -10.9310 1.8658 C.2 1 noname -0.0113 19 N5 2.1509 -14.2029 2.9308 N.3 1 noname -0.0568 20 C14 2.3209 -12.0960 2.3218 C.2 1 noname 0.0303 21 N6 0.9589 -13.6869 3.0148 N.2 1 noname -0.3594 22 C15 2.4559 -15.5529 3.2388 C.3 1 noname -0.0403 23 C16 1.0079 -12.3919 2.6509 C.2 1 noname 0.0519 24 N7 -0.0370 -11.5549 2.6149 N.3 1 noname -0.1063 25 H1 9.3661 -14.8741 2.2397 H 1 noname 0.1274 26 H2 8.6421 -15.6141 3.5556 H 1 noname 0.1274 27 H3 10.1589 -13.7090 1.7747 H 1 noname 0.1256 28 H4 10.6079 -12.5030 0.7078 H 1 noname 0.1256 29 H5 4.8770 -14.2280 2.3548 H 1 noname 0.0650 30 H6 4.7950 -10.1360 1.2808 H 1 noname 0.0629 31 H7 10.7518 -9.1700 -0.1080 H 1 noname 0.0253 32 H8 9.7898 -9.3639 1.3719 H 1 noname 0.0253 33 H9 10.9108 -10.6419 0.8608 H 1 noname 0.0253 34 H10 10.2109 -10.6339 -2.1540 H 1 noname 0.0253 35 H11 10.3498 -12.0849 -1.1490 H 1 noname 0.0253 36 H12 8.8599 -11.7839 -2.0640 H 1 noname 0.0253 37 H13 8.8418 -8.7390 -1.5220 H 1 noname 0.0253 38 H14 7.4118 -9.7920 -1.4980 H 1 noname 0.0253 39 H15 7.7979 -8.7850 -0.0860 H 1 noname 0.0253 40 H16 2.4239 -10.0700 1.7159 H 1 noname 0.0631 41 H17 1.5518 -16.0769 3.5519 H 1 noname 0.0453 42 H18 2.8658 -16.0488 2.3579 H 1 noname 0.0453 43 H19 3.1858 -15.5919 4.0479 H 1 noname 0.0453 44 H20 -0.9181 -11.8738 2.8670 H 1 noname 0.1258 45 H21 0.0858 -10.6349 2.3360 H 1 noname 0.1258 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 25 1 5 3 26 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 27 1 15 8 28 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 1 22 12 29 1 23 13 18 2 24 13 30 1 25 14 31 1 26 14 32 1 27 14 33 1 28 15 34 1 29 15 35 1 30 15 36 1 31 16 37 1 32 16 38 1 33 16 39 1 34 17 19 1 35 17 20 2 36 18 20 1 37 18 40 1 38 19 21 1 39 19 22 1 40 20 23 1 41 21 23 2 42 22 41 1 43 22 42 1 44 22 43 1 45 23 24 1 46 24 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1