@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448080 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 8.8411 -21.7574 -4.0602 S 1 noname -0.0769 2 O1 9.0741 -23.2143 -4.6541 O.2 1 noname -0.1912 3 O2 9.9700 -20.6384 -4.0291 O.2 1 noname -0.1912 4 N1 7.5862 -21.0744 -4.9521 N.3 1 noname 0.0931 5 C1 8.2551 -21.8974 -2.4352 C.2 1 noname 0.0799 6 C2 7.6511 -20.8284 -6.2800 C.2 1 noname 0.0232 7 C3 7.6581 -20.7964 -1.8062 C.2 1 noname 0.1219 8 C4 8.3761 -23.1013 -1.7212 C.2 1 noname 0.0500 9 C5 6.5271 -20.2774 -6.9319 C.2 1 noname 0.0491 10 C6 8.8150 -21.1024 -7.0269 C.2 1 noname -0.0136 11 O3 7.5321 -19.6304 -2.4931 O.3 1 noname -0.2302 12 N2 7.2121 -20.9253 -0.5323 N.2 1 noname -0.2028 13 C7 7.9111 -23.2252 -0.3912 C.2 1 noname 0.0020 14 F1 5.4352 -20.0093 -6.2689 F 1 noname -0.1584 15 C8 6.5701 -20.0084 -8.3128 C.2 1 noname 0.0433 16 C9 8.8560 -20.8323 -8.4058 C.2 1 noname -0.0094 17 C10 6.9291 -18.4964 -1.8691 C.3 1 noname 0.0441 18 C11 7.3191 -22.0742 0.1787 C.2 1 noname 0.0411 19 C12 8.0320 -24.4461 0.3387 C.2 1 noname -0.0193 20 C13 7.7339 -20.2863 -9.0497 C.2 1 noname 0.0226 21 C14 8.2360 -24.4441 1.7406 C.2 1 noname 0.0170 22 C15 7.9510 -25.7000 -0.3141 C.2 1 noname -0.0094 23 F2 7.7719 -20.0353 -10.3276 F 1 noname -0.1664 24 C16 8.3519 -25.6480 2.4656 C.2 1 noname 0.0361 25 C17 8.0669 -26.9039 0.3988 C.2 1 noname 0.0021 26 C18 8.5569 -25.7039 3.8676 C.2 1 noname 0.1137 27 C19 8.2659 -26.8839 1.7887 C.2 1 noname 0.0485 28 O4 8.6418 -24.6329 4.5166 O.2 1 noname -0.2690 29 N3 8.6579 -26.9268 4.5006 N.3 1 noname -0.1065 30 N4 8.3708 -28.0237 2.4568 N.2 1 noname -0.2053 31 C20 8.5588 -28.0847 3.7567 C.2 1 noname -0.0199 32 C21 8.8518 -26.9908 5.8496 C.2 1 noname -0.0129 33 N5 8.6458 -29.3116 4.2997 N.3 1 noname -0.1109 34 C22 10.1557 -27.0117 6.3806 C.2 1 noname -0.0162 35 C23 7.7498 -27.0327 6.7256 C.2 1 noname -0.0162 36 C24 10.3516 -27.0746 7.7706 C.2 1 noname -0.0167 37 C25 7.9508 -27.0957 8.1146 C.2 1 noname -0.0167 38 C26 9.2546 -27.1166 8.6606 C.2 1 noname -0.0032 39 C27 9.5016 -27.1785 10.1256 C.3 1 noname 0.4161 40 F3 8.3566 -27.2265 10.8866 F 1 noname -0.1661 41 F4 10.2345 -28.2994 10.4346 F 1 noname -0.1661 42 F5 10.2085 -26.0725 10.5316 F 1 noname -0.1661 43 H1 6.7812 -20.8154 -4.4771 H 1 noname 0.1507 44 H2 8.8260 -23.8922 -2.1832 H 1 noname 0.0648 45 H3 9.6399 -21.4963 -6.5739 H 1 noname 0.0641 46 H4 5.7541 -19.6103 -8.7797 H 1 noname 0.0684 47 H5 9.7049 -21.0353 -8.9357 H 1 noname 0.0653 48 H6 7.4990 -18.2044 -0.9851 H 1 noname 0.0535 49 H7 5.9020 -18.7254 -1.5801 H 1 noname 0.0535 50 H8 6.9220 -17.6664 -2.5750 H 1 noname 0.0535 51 H9 6.9500 -22.0932 1.1296 H 1 noname 0.0846 52 H10 8.3140 -23.5581 2.2437 H 1 noname 0.0638 53 H11 7.7930 -25.7499 -1.3220 H 1 noname 0.0629 54 H12 8.0019 -27.7938 -0.0960 H 1 noname 0.0645 55 H13 8.5707 -30.0945 3.7328 H 1 noname 0.1268 56 H14 8.7827 -29.4135 5.2537 H 1 noname 0.1268 57 H15 10.9626 -26.9797 5.7567 H 1 noname 0.0639 58 H16 6.7998 -27.0157 6.3527 H 1 noname 0.0639 59 H17 11.3035 -27.0876 8.1386 H 1 noname 0.0629 60 H18 7.1357 -27.1236 8.7286 H 1 noname 0.0629 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 43 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 44 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 45 1 19 11 17 1 20 12 18 2 21 13 19 1 22 13 18 1 23 15 20 2 24 15 46 1 25 16 20 1 26 16 47 1 27 17 48 1 28 17 49 1 29 17 50 1 30 18 51 1 31 19 21 2 32 19 22 1 33 20 23 1 34 21 24 1 35 21 52 1 36 22 25 2 37 22 53 1 38 24 26 1 39 24 27 2 40 25 27 1 41 25 54 1 42 26 28 2 43 26 29 1 44 27 30 1 45 29 31 1 46 29 32 1 47 30 31 2 48 31 33 1 49 32 34 2 50 32 35 1 51 33 55 1 52 33 56 1 53 34 36 1 54 34 57 1 55 35 37 2 56 35 58 1 57 36 38 2 58 36 59 1 59 37 38 1 60 37 60 1 61 38 39 1 62 39 40 1 63 39 41 1 64 39 42 1 @SUBSTRUCTURE 1 noname 1