@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442161 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 9.2323 -9.2323 0.0884 O.2 1 noname -0.2923 2 C1 9.9742 -8.3453 -0.3844 C.2 1 noname 0.0415 3 N1 9.4212 -7.3072 -1.0243 N.3 1 noname -0.0851 4 C2 11.4321 -8.4512 -0.2464 C.3 1 noname 0.0918 5 N2 12.2630 -7.2812 -0.5633 N.3 1 noname -0.0518 6 C3 12.0280 -8.4272 1.1665 C.3 1 noname -0.0152 7 C4 12.7470 -6.9731 -1.8352 C.2 1 noname 0.0818 8 C5 13.0670 -7.4261 0.6546 C.3 1 noname 0.0088 9 N3 14.0729 -6.8361 -2.0632 N.2 1 noname -0.2461 10 N4 11.8799 -6.8011 -2.8582 N.2 1 noname -0.2657 11 C6 14.5658 -6.5290 -3.2901 C.2 1 noname 0.0378 12 C7 12.2989 -6.4910 -4.1091 C.2 1 noname 0.0130 13 N5 15.8937 -6.3880 -3.5230 N.3 1 noname 0.0161 14 C8 13.6748 -6.3480 -4.3590 C.2 1 noname -0.0313 15 C9 11.2969 -6.3190 -5.1770 C.3 1 noname 0.0635 16 C10 16.8706 -6.5299 -2.5970 C.2 1 noname -0.0434 17 C11 10.3719 -5.2010 -4.8920 C.2 1 noname -0.0535 18 N6 16.7496 -6.8369 -1.2940 N.3 1 noname -0.0356 19 C12 18.2246 -6.3779 -2.8350 C.2 1 noname -0.0033 20 C13 9.0099 -5.4479 -4.6209 C.2 1 noname -0.0570 21 C14 10.8398 -3.8690 -4.8929 C.2 1 noname -0.0570 22 N7 17.9055 -6.8889 -0.7080 N.2 1 noname -0.3535 23 C15 18.8515 -6.6118 -1.6210 C.2 1 noname 0.0142 24 C16 8.1328 -4.3839 -4.3479 C.2 1 noname -0.0613 25 C17 9.9628 -2.8050 -4.6188 C.2 1 noname -0.0613 26 C18 20.2984 -6.5658 -1.3749 C.3 1 noname 0.0548 27 C19 8.6098 -3.0629 -4.3459 C.2 1 noname -0.0629 28 C20 20.8433 -7.0407 -0.0209 C.3 1 noname -0.0448 29 C21 21.1843 -7.6027 -2.0779 C.3 1 noname -0.0448 30 C22 21.8902 -7.8896 -0.7488 C.3 1 noname -0.0520 31 H1 9.9891 -6.6222 -1.4103 H 1 noname 0.1271 32 H2 8.4572 -7.2492 -1.1093 H 1 noname 0.1271 33 H3 11.7211 -9.3511 -0.7923 H 1 noname 0.0569 34 H4 11.3770 -8.0181 1.9416 H 1 noname 0.0301 35 H5 12.4230 -9.3751 1.5306 H 1 noname 0.0301 36 H6 13.1919 -6.5191 1.2466 H 1 noname 0.0436 37 H7 14.0549 -7.8651 0.5046 H 1 noname 0.0436 38 H8 16.1666 -6.1649 -4.4260 H 1 noname 0.1370 39 H9 14.0147 -6.1159 -5.2930 H 1 noname 0.0675 40 H10 10.7428 -7.2559 -5.2629 H 1 noname 0.0381 41 H11 11.7838 -6.1329 -6.1369 H 1 noname 0.0381 42 H12 15.9026 -6.9998 -0.8500 H 1 noname 0.1766 43 H13 18.6715 -6.1438 -3.7219 H 1 noname 0.0673 44 H14 8.6548 -6.4038 -4.6189 H 1 noname 0.0625 45 H15 11.8208 -3.6729 -5.0908 H 1 noname 0.0625 46 H16 7.1498 -4.5718 -4.1499 H 1 noname 0.0622 47 H17 10.3097 -1.8450 -4.6188 H 1 noname 0.0622 48 H18 20.6093 -5.5428 -1.5969 H 1 noname 0.0369 49 H19 7.9727 -2.2909 -4.1458 H 1 noname 0.0622 50 H20 21.2423 -6.2587 0.6250 H 1 noname 0.0273 51 H21 20.1533 -7.6357 0.5800 H 1 noname 0.0273 52 H22 21.8223 -7.2126 -2.8708 H 1 noname 0.0273 53 H23 20.6583 -8.4696 -2.4798 H 1 noname 0.0273 54 H24 22.9032 -7.4896 -0.6898 H 1 noname 0.0267 55 H25 21.9292 -8.9385 -0.4558 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 31 1 5 3 32 1 6 4 5 1 7 4 6 1 8 4 33 1 9 5 7 1 10 5 8 1 11 6 8 1 12 6 34 1 13 6 35 1 14 7 9 2 15 7 10 1 16 8 36 1 17 8 37 1 18 9 11 1 19 10 12 2 20 11 13 1 21 11 14 2 22 12 15 1 23 12 14 1 24 13 16 1 25 13 38 1 26 14 39 1 27 15 17 1 28 15 40 1 29 15 41 1 30 16 18 1 31 16 19 2 32 17 20 2 33 17 21 1 34 18 22 1 35 18 42 1 36 19 23 1 37 19 43 1 38 20 24 1 39 20 44 1 40 21 25 2 41 21 45 1 42 22 23 2 43 23 26 1 44 24 27 2 45 24 46 1 46 25 27 1 47 25 47 1 48 26 28 1 49 26 29 1 50 26 48 1 51 27 49 1 52 28 30 1 53 28 50 1 54 28 51 1 55 29 30 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 @SUBSTRUCTURE 1 noname 1