@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443455 38 40 1 SMALL USER_CHARGES @ATOM 1 S1 9.0675 -1.6280 2.6238 S 1 noname -0.1216 2 O1 10.6085 -1.8680 2.9299 O.2 1 noname -0.1996 3 O2 7.9005 -1.5380 3.6999 O.2 1 noname -0.1996 4 N1 9.0555 -0.1070 1.9189 N.3 1 noname -0.0106 5 C1 8.5985 -2.6830 1.3269 C.2 1 noname 0.0182 6 C2 7.2874 -3.1879 1.2610 C.2 1 noname 0.0164 7 C3 9.5264 -3.0299 0.3279 C.2 1 noname -0.0075 8 C4 6.8894 -4.0199 0.1940 C.2 1 noname -0.0050 9 C5 9.1464 -3.8799 -0.7239 C.2 1 noname -0.0369 10 N2 5.6383 -4.5328 0.1040 N.3 1 noname 0.0309 11 C6 7.8334 -4.3748 -0.7878 C.2 1 noname -0.0251 12 C7 4.4833 -3.8338 0.2101 C.2 1 noname 0.0845 13 N3 4.4263 -2.4927 0.4121 N.2 1 noname -0.1981 14 N4 3.3233 -4.5147 0.0881 N.2 1 noname -0.2138 15 C8 3.2632 -1.7937 0.5042 C.2 1 noname 0.0852 16 C9 2.1232 -3.8966 0.1712 C.2 1 noname 0.0661 17 C10 2.0502 -2.5117 0.3842 C.2 1 noname 0.0653 18 C11 3.3032 -0.3887 0.7012 C.2 1 noname 0.0185 19 F1 0.8661 -1.9656 0.4532 F 1 noname -0.1511 20 S2 1.8592 0.5663 0.8233 S.3 1 noname -0.2056 21 C12 4.4492 0.4123 0.8092 C.2 1 noname 0.0544 22 C13 2.8651 1.9603 1.0023 C.2 1 noname 0.1019 23 N5 4.1781 1.7143 0.9743 N.2 1 noname -0.2254 24 C14 5.8431 -0.0426 0.7663 C.3 1 noname 0.0449 25 N6 2.3721 3.1934 1.1604 N.3 1 noname -0.0896 26 H1 8.2814 0.4660 2.0249 H 1 noname 0.1404 27 H2 9.8304 0.2019 1.4259 H 1 noname 0.1404 28 H3 6.6194 -2.9459 1.9930 H 1 noname 0.0656 29 H4 10.4794 -2.6668 0.3710 H 1 noname 0.0639 30 H5 9.8244 -4.1358 -1.4439 H 1 noname 0.0623 31 H6 5.5593 -5.4768 -0.0998 H 1 noname 0.1373 32 H7 7.5643 -4.9918 -1.5558 H 1 noname 0.0639 33 H8 1.2692 -4.4466 0.0753 H 1 noname 0.0872 34 H9 6.5141 0.8134 0.8323 H 1 noname 0.0296 35 H10 6.0311 -0.7035 1.6114 H 1 noname 0.0296 36 H11 6.0370 -0.5705 -0.1675 H 1 noname 0.0296 37 H12 2.9770 3.9454 1.2564 H 1 noname 0.1266 38 H13 1.4130 3.3344 1.1794 H 1 noname 0.1266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 26 1 6 4 27 1 7 5 6 2 8 5 7 1 9 6 8 1 10 6 28 1 11 7 9 2 12 7 29 1 13 8 10 1 14 8 11 2 15 9 11 1 16 9 30 1 17 10 12 1 18 10 31 1 19 11 32 1 20 12 13 2 21 12 14 1 22 13 15 1 23 14 16 2 24 15 17 2 25 15 18 1 26 16 17 1 27 16 33 1 28 17 19 1 29 18 20 1 30 18 21 2 31 20 22 1 32 21 23 1 33 21 24 1 34 22 25 1 35 22 23 2 36 24 34 1 37 24 35 1 38 24 36 1 39 25 37 1 40 25 38 1 @SUBSTRUCTURE 1 noname 1