@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444441 30 31 1 SMALL USER_CHARGES @ATOM 1 S1 27.9468 -4.7872 0.8118 S.3 1 noname -0.1878 2 C1 27.0868 -3.3021 0.5998 C.2 1 noname 0.1146 3 C2 29.3897 -3.8352 0.9168 C.2 1 noname 0.0291 4 N1 27.8407 -2.1971 0.6079 N.2 1 noname -0.2200 5 N2 25.7597 -3.2551 0.4388 N.3 1 noname -0.0879 6 C3 30.6227 -4.4711 1.1179 C.2 1 noname 0.1660 7 C4 29.1407 -2.4641 0.7839 C.2 1 noname 0.0716 8 O1 31.8387 -3.8921 1.2309 O.3 1 noname -0.2917 9 N3 30.7607 -5.7981 1.2319 N.2 1 noname -0.1372 10 C5 30.1047 -1.3551 0.8169 C.3 1 noname 0.0481 11 N4 32.7196 -4.8330 1.4120 N.2 1 noname -0.1314 12 C6 32.0726 -6.0081 1.4140 C.2 1 noname 0.1278 13 C7 32.7226 -7.3250 1.5930 C.3 1 noname 0.0994 14 C8 31.6915 -8.4720 1.5370 C.3 1 noname -0.0529 15 C9 33.7645 -7.5480 0.4780 C.3 1 noname -0.0529 16 C10 33.4356 -7.3730 2.9600 C.3 1 noname -0.0529 17 H1 25.3177 -2.4001 0.3229 H 1 noname 0.1266 18 H2 25.2416 -4.0751 0.4379 H 1 noname 0.1266 19 H3 29.8426 -0.6840 1.6349 H 1 noname 0.0296 20 H4 30.0446 -0.8060 -0.1229 H 1 noname 0.0296 21 H5 31.1266 -1.6940 0.9569 H 1 noname 0.0296 22 H6 32.1965 -9.4290 1.6721 H 1 noname 0.0240 23 H7 30.9505 -8.3499 2.3281 H 1 noname 0.0240 24 H8 31.1845 -8.4739 0.5711 H 1 noname 0.0240 25 H9 34.2435 -8.5179 0.6091 H 1 noname 0.0240 26 H10 33.2805 -7.5229 -0.4998 H 1 noname 0.0240 27 H11 34.5305 -6.7699 0.5151 H 1 noname 0.0240 28 H12 33.9185 -8.3419 3.0901 H 1 noname 0.0240 29 H13 34.1945 -6.5909 3.0181 H 1 noname 0.0240 30 H14 32.7135 -7.2279 3.7651 H 1 noname 0.0240 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 17 1 9 5 18 1 10 6 8 1 11 6 9 2 12 7 10 1 13 8 11 1 14 9 12 1 15 10 19 1 16 10 20 1 17 10 21 1 18 11 12 2 19 12 13 1 20 13 14 1 21 13 15 1 22 13 16 1 23 14 22 1 24 14 23 1 25 14 24 1 26 15 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @SUBSTRUCTURE 1 noname 1