@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447250 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 13.9512 -2.4942 3.4753 S 1 noname -0.1195 2 O1 14.2471 -1.2021 4.3523 O.2 1 noname -0.1986 3 O2 14.4651 -2.6532 1.9783 O.2 1 noname -0.1986 4 N1 12.2770 -2.4762 3.3153 N.3 1 noname -0.0033 5 C1 14.3521 -3.9292 4.3774 C.2 1 noname 0.0185 6 C2 11.6049 -3.4792 2.5823 C.3 1 noname 0.0019 7 C3 13.9080 -4.1252 5.7055 C.2 1 noname 0.0243 8 C4 15.1311 -4.9202 3.7514 C.2 1 noname 0.0376 9 C5 14.2600 -5.3112 6.3805 C.2 1 noname -0.0349 10 C6 13.0870 -3.1151 6.3955 C.3 1 noname 0.0163 11 C7 15.4680 -6.1202 4.4135 C.2 1 noname -0.0150 12 C8 15.0350 -6.2942 5.7455 C.2 1 noname -0.0037 13 C9 16.2670 -7.1143 3.7935 C.2 1 noname 0.0272 14 N2 17.3250 -7.5652 4.5106 N.2 1 noname -0.1836 15 C10 16.0730 -7.6662 2.4995 C.2 1 noname 0.0084 16 N3 18.1750 -8.4462 4.0706 N.2 1 noname -0.1916 17 C11 17.0150 -8.6222 2.0166 C.2 1 noname -0.0177 18 C12 14.9659 -7.3341 1.6815 C.2 1 noname -0.0224 19 C13 18.0929 -9.0112 2.8437 C.2 1 noname 0.0576 20 C14 16.8479 -9.1772 0.7265 C.2 1 noname -0.0200 21 C15 14.8119 -7.8961 0.4055 C.2 1 noname -0.0368 22 N4 19.0229 -9.9162 2.4227 N.3 1 noname 0.0084 23 C16 15.7568 -8.8121 -0.0744 C.2 1 noname -0.0416 24 C17 20.0949 -10.3681 3.1237 C.2 1 noname -0.0405 25 C18 21.3139 -10.5151 2.4347 C.2 1 noname -0.0457 26 C19 20.0268 -10.7491 4.4808 C.2 1 noname -0.0457 27 C20 22.4519 -11.0070 3.0958 C.2 1 noname -0.0299 28 C21 21.1648 -11.2411 5.1409 C.2 1 noname -0.0299 29 C22 22.3898 -11.3720 4.4529 C.2 1 noname -0.0219 30 O3 23.5368 -11.8450 5.0230 O.3 1 noname -0.2723 31 C23 23.6058 -12.2490 6.3961 C.3 1 noname 0.1265 32 C24 24.9617 -12.7109 6.7041 C.2 1 noname 0.0458 33 O4 25.6337 -12.1579 7.6012 O.2 1 noname -0.2893 34 N5 25.4967 -13.7399 6.0352 N.3 1 noname -0.0822 35 H1 11.7730 -1.7581 3.7274 H 1 noname 0.1439 36 H2 10.5338 -3.2761 2.5884 H 1 noname 0.0406 37 H3 11.9659 -3.4841 1.5533 H 1 noname 0.0406 38 H4 11.7899 -4.4532 3.0364 H 1 noname 0.0406 39 H5 15.4590 -4.7582 2.7984 H 1 noname 0.0646 40 H6 13.9519 -5.4632 7.3416 H 1 noname 0.0626 41 H7 12.8139 -3.4461 7.3996 H 1 noname 0.0280 42 H8 13.6459 -2.1841 6.4846 H 1 noname 0.0280 43 H9 12.1699 -2.9351 5.8346 H 1 noname 0.0280 44 H10 15.2769 -7.1432 6.2596 H 1 noname 0.0629 45 H11 14.2488 -6.6861 2.0056 H 1 noname 0.0629 46 H12 17.5149 -9.8562 0.3596 H 1 noname 0.0630 47 H13 14.0108 -7.6401 -0.1724 H 1 noname 0.0622 48 H14 18.9379 -10.2391 1.5127 H 1 noname 0.1358 49 H15 15.6458 -9.2211 -1.0033 H 1 noname 0.0622 50 H16 21.3779 -10.2590 1.4487 H 1 noname 0.0640 51 H17 19.1457 -10.6761 4.9909 H 1 noname 0.0640 52 H18 23.3299 -11.1030 2.5858 H 1 noname 0.0650 53 H19 21.0958 -11.5060 6.1230 H 1 noname 0.0650 54 H20 22.9077 -13.0670 6.5801 H 1 noname 0.0670 55 H21 23.3567 -11.4069 7.0452 H 1 noname 0.0670 56 H22 24.9907 -14.1769 5.3332 H 1 noname 0.1272 57 H23 26.3927 -14.0399 6.2512 H 1 noname 0.1272 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 35 1 7 5 7 2 8 5 8 1 9 6 36 1 10 6 37 1 11 6 38 1 12 7 9 1 13 7 10 1 14 8 11 2 15 8 39 1 16 9 12 2 17 9 40 1 18 10 41 1 19 10 42 1 20 10 43 1 21 11 13 1 22 11 12 1 23 12 44 1 24 13 14 2 25 13 15 1 26 14 16 1 27 15 17 1 28 15 18 2 29 16 19 2 30 17 20 2 31 17 19 1 32 18 21 1 33 18 45 1 34 19 22 1 35 20 23 1 36 20 46 1 37 21 23 2 38 21 47 1 39 22 24 1 40 22 48 1 41 23 49 1 42 24 25 2 43 24 26 1 44 25 27 1 45 25 50 1 46 26 28 2 47 26 51 1 48 27 29 2 49 27 52 1 50 28 29 1 51 28 53 1 52 29 30 1 53 30 31 1 54 31 32 1 55 31 54 1 56 31 55 1 57 32 33 2 58 32 34 1 59 34 56 1 60 34 57 1 @SUBSTRUCTURE 1 noname 1