@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446156 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 6.6246 -14.6852 3.1341 O.2 1 noname -0.2922 2 C1 7.6365 -14.0112 2.8521 C.2 1 noname 0.0279 3 N1 8.7774 -14.4522 3.4032 N.3 1 noname -0.0838 4 C2 7.5875 -12.9062 1.9702 C.2 1 noname 0.0327 5 C3 8.6903 -12.3662 1.3063 C.2 1 noname 0.0010 6 C4 6.4835 -12.1972 1.4653 C.2 1 noname 0.0554 7 N2 8.2553 -11.4292 0.4424 N.3 1 noname -0.0126 8 N3 9.9742 -12.7512 1.4273 N.3 1 noname -0.1242 9 N4 6.9674 -11.3502 0.5383 N.2 1 noname -0.3368 10 C5 5.0935 -12.1942 1.7873 C.2 1 noname -0.0140 11 C6 9.0393 -10.6402 -0.4694 C.3 1 noname -0.0123 12 C7 4.1875 -11.6001 0.8684 C.2 1 noname -0.0009 13 C8 4.5685 -12.7021 3.0073 C.2 1 noname -0.0165 14 C9 9.7602 -11.5412 -1.4923 C.3 1 noname -0.0421 15 C10 8.1383 -9.6712 -1.2663 C.3 1 noname -0.0421 16 C11 10.0712 -9.7822 0.2915 C.3 1 noname -0.0421 17 C12 2.8166 -11.5821 1.1604 C.2 1 noname -0.0470 18 C13 3.1875 -12.6790 3.2913 C.2 1 noname -0.0116 19 N5 1.7676 -11.1121 0.4705 N.3 1 noname -0.0617 20 C14 2.3285 -12.1140 2.3404 C.2 1 noname 0.0292 21 N6 0.6646 -11.3110 1.1305 N.2 1 noname -0.3636 22 C15 0.9556 -11.9270 2.2924 C.2 1 noname 0.0506 23 N7 0.0626 -12.2849 3.2254 N.3 1 noname -0.1065 24 H1 9.6063 -13.9742 3.2692 H 1 noname 0.1274 25 H2 8.7574 -15.2351 3.9742 H 1 noname 0.1274 26 H3 10.2222 -13.4781 2.0143 H 1 noname 0.1256 27 H4 10.6561 -12.3141 0.8954 H 1 noname 0.1256 28 H5 4.5135 -11.2011 -0.0134 H 1 noname 0.0650 29 H6 5.1874 -13.0530 3.7323 H 1 noname 0.0629 30 H7 10.2801 -10.9252 -2.2272 H 1 noname 0.0253 31 H8 10.4881 -12.1821 -0.9973 H 1 noname 0.0253 32 H9 9.0292 -12.1661 -2.0073 H 1 noname 0.0253 33 H10 8.7412 -9.0752 -1.9522 H 1 noname 0.0253 34 H11 7.4023 -10.2362 -1.8403 H 1 noname 0.0253 35 H12 7.6163 -9.0022 -0.5803 H 1 noname 0.0253 36 H13 10.6041 -9.1372 -0.4074 H 1 noname 0.0253 37 H14 9.5582 -9.1622 1.0275 H 1 noname 0.0253 38 H15 10.7951 -10.4141 0.8025 H 1 noname 0.0253 39 H16 2.8285 -13.0500 4.1723 H 1 noname 0.0630 40 H17 1.8246 -10.6831 -0.3974 H 1 noname 0.1755 41 H18 -0.8783 -12.1019 3.0845 H 1 noname 0.1258 42 H19 0.3575 -12.7239 4.0374 H 1 noname 0.1258 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 24 1 5 3 25 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 26 1 15 8 27 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 28 1 23 13 18 2 24 13 29 1 25 14 30 1 26 14 31 1 27 14 32 1 28 15 33 1 29 15 34 1 30 15 35 1 31 16 36 1 32 16 37 1 33 16 38 1 34 17 19 1 35 17 20 2 36 18 20 1 37 18 39 1 38 19 21 1 39 19 40 1 40 20 22 1 41 21 22 2 42 22 23 1 43 23 41 1 44 23 42 1 @SUBSTRUCTURE 1 noname 1