@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447645 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 12.0737 -24.1573 0.4454 S 1 noname -0.0820 2 O1 12.4287 -25.6252 -0.0535 O.2 1 noname -0.1923 3 O2 10.7027 -23.4343 0.0884 O.2 1 noname -0.1923 4 N1 12.0927 -24.2252 2.1284 N.3 1 noname 0.0977 5 C1 13.3506 -23.0712 -0.0075 C.2 1 noname 0.0614 6 C2 11.2476 -24.9862 2.8574 C.2 1 noname 0.0433 7 C3 13.3966 -21.7642 0.5154 C.2 1 noname 0.1045 8 C4 14.3456 -23.4922 -0.9094 C.2 1 noname 0.0438 9 C5 11.3566 -24.9801 4.2605 C.2 1 noname 0.0744 10 C6 10.2506 -25.7861 2.2655 C.2 1 noname 0.0050 11 F1 12.4876 -21.3592 1.3554 F 1 noname -0.1491 12 C7 14.4296 -20.8872 0.1375 C.2 1 noname 0.0636 13 C8 15.3785 -22.6171 -1.2873 C.2 1 noname 0.0109 14 O3 12.3135 -24.2091 4.8515 O.3 1 noname -0.2392 15 N2 10.5085 -25.7401 5.0015 N.2 1 noname -0.2206 16 C9 9.3845 -26.5640 3.0595 C.2 1 noname -0.0147 17 C10 15.4205 -21.3131 -0.7643 C.2 1 noname 0.0640 18 C11 12.4405 -24.2000 6.2745 C.3 1 noname 0.0441 19 C12 9.5435 -26.5200 4.4566 C.2 1 noname 0.0114 20 C13 8.3855 -27.3640 2.4686 C.2 1 noname 0.0473 21 F2 16.3764 -20.5001 -1.1143 F 1 noname -0.1601 22 C14 8.6224 -28.7160 2.1216 C.2 1 noname 0.1038 23 C15 7.1225 -26.8180 2.2096 C.2 1 noname 0.0052 24 O4 9.7534 -29.2129 2.3347 O.2 1 noname -0.2739 25 N3 7.6264 -29.4789 1.5537 N.3 1 noname -0.1243 26 C16 6.0964 -27.5829 1.6007 C.2 1 noname -0.0302 27 C17 6.3803 -28.9369 1.2627 C.2 1 noname 0.0014 28 C18 7.9303 -30.8458 1.2488 C.3 1 noname 0.0226 29 C19 4.8124 -27.0549 1.3087 C.2 1 noname 0.0111 30 C20 5.3783 -29.6998 0.6238 C.2 1 noname -0.0224 31 C21 8.6232 -31.8168 2.2188 C.3 1 noname -0.0351 32 C22 7.1423 -31.9918 1.9028 C.3 1 noname -0.0351 33 N4 3.8943 -27.8478 0.7048 N.2 1 noname -0.2780 34 C23 4.3503 -25.6858 1.6008 C.3 1 noname 0.0360 35 C24 4.1283 -29.1297 0.3549 C.2 1 noname 0.0258 36 N5 3.1623 -29.8356 -0.2450 N.3 1 noname -0.1187 37 H1 12.7356 -23.6732 2.6014 H 1 noname 0.1507 38 H2 14.3175 -24.4372 -1.2944 H 1 noname 0.0641 39 H3 10.1525 -25.8021 1.2495 H 1 noname 0.0648 40 H4 14.4595 -19.9401 0.5185 H 1 noname 0.0684 41 H5 16.0944 -22.9311 -1.9433 H 1 noname 0.0653 42 H6 12.6694 -25.2030 6.6386 H 1 noname 0.0535 43 H7 11.5144 -23.8490 6.7335 H 1 noname 0.0535 44 H8 13.2514 -23.5280 6.5545 H 1 noname 0.0535 45 H9 8.9365 -27.0689 5.0686 H 1 noname 0.0846 46 H10 6.9554 -25.8440 2.4617 H 1 noname 0.0638 47 H11 8.1523 -30.9168 0.1828 H 1 noname 0.0476 48 H12 5.5523 -30.6657 0.3468 H 1 noname 0.0673 49 H13 9.3522 -32.5317 1.8378 H 1 noname 0.0283 50 H14 8.9212 -31.4957 3.2168 H 1 noname 0.0283 51 H15 6.8082 -32.8347 1.2988 H 1 noname 0.0283 52 H16 6.4003 -31.7827 2.6738 H 1 noname 0.0283 53 H17 3.4712 -25.7397 2.2438 H 1 noname 0.0296 54 H18 4.0713 -25.2008 0.6649 H 1 noname 0.0296 55 H19 5.0993 -25.0738 2.0958 H 1 noname 0.0296 56 H20 2.3042 -29.4216 -0.4219 H 1 noname 0.1257 57 H21 3.3182 -30.7576 -0.5029 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 37 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 38 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 39 1 19 12 17 2 20 12 40 1 21 13 17 1 22 13 41 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 42 1 29 18 43 1 30 18 44 1 31 19 45 1 32 20 22 1 33 20 23 2 34 22 24 2 35 22 25 1 36 23 26 1 37 23 46 1 38 25 27 1 39 25 28 1 40 26 29 1 41 26 27 2 42 27 30 1 43 28 31 1 44 28 32 1 45 28 47 1 46 29 33 2 47 29 34 1 48 30 35 2 49 30 48 1 50 31 32 1 51 31 49 1 52 31 50 1 53 32 51 1 54 32 52 1 55 33 35 1 56 34 53 1 57 34 54 1 58 34 55 1 59 35 36 1 60 36 56 1 61 36 57 1 @SUBSTRUCTURE 1 noname 1