@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447386 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 16.9063 -18.1533 -0.9683 O.2 1 noname -0.2792 2 C1 17.9213 -18.8713 -1.1182 C.2 1 noname 0.0923 3 N1 18.0752 -20.0123 -0.3632 N.3 1 noname -0.1233 4 C2 18.8172 -18.4393 -2.0672 C.2 1 noname 0.0382 5 C3 19.1912 -20.7962 -0.4482 C.2 1 noname 0.0249 6 C4 17.0362 -20.4302 0.5337 C.3 1 noname 0.0135 7 C5 18.9472 -19.0512 -3.2492 C.2 1 noname -0.0288 8 C6 19.1051 -22.1132 -0.9491 C.2 1 noname 0.0521 9 C7 20.4431 -20.2932 -0.0341 C.2 1 noname 0.0178 10 C8 16.1301 -21.4712 -0.1421 C.3 1 noname -0.0153 11 C9 19.8642 -18.5802 -4.2591 C.3 1 noname 0.0169 12 O2 17.9251 -22.6732 -1.3281 O.3 1 noname -0.2645 13 C10 20.2651 -22.8941 -1.0821 C.2 1 noname 0.0347 14 C11 21.6131 -21.0721 -0.1630 C.2 1 noname -0.0129 15 C12 16.8611 -22.8011 -0.3811 C.3 1 noname 0.0547 16 N2 20.7901 -19.6521 -4.6861 N.3 1 noname -0.2970 17 C13 21.5131 -22.3831 -0.6900 C.2 1 noname 0.0543 18 C14 22.9060 -20.6071 0.1619 C.2 1 noname 0.0441 19 C15 21.7131 -20.0261 -3.5960 C.3 1 noname 0.0114 20 C16 21.5771 -19.2051 -5.8530 C.3 1 noname 0.0114 21 N3 22.6200 -23.1480 -0.8400 N.2 1 noname -0.2503 22 N4 23.9700 -21.4331 -0.0190 N.2 1 noname -0.2407 23 N5 23.0870 -19.3441 0.6319 N.3 1 noname 0.0056 24 C17 22.6581 -21.1451 -4.0540 C.3 1 noname 0.0108 25 C18 22.5120 -20.3321 -6.3180 C.3 1 noname 0.0108 26 C19 23.8450 -22.6890 -0.5029 C.2 1 noname 0.0480 27 C20 24.2940 -18.7960 0.9009 C.2 1 noname -0.0259 28 N6 23.4340 -20.7020 -5.2270 N.3 1 noname -0.3037 29 C21 24.7459 -18.7100 2.2310 C.2 1 noname -0.0384 30 C22 25.0929 -18.2870 -0.1419 C.2 1 noname -0.0631 31 C23 24.3280 -21.7870 -5.6679 C.3 1 noname -0.0132 32 C24 26.0039 -18.1419 2.5210 C.2 1 noname -0.0250 33 C25 26.3399 -17.7079 0.1431 C.2 1 noname -0.0573 34 C26 26.4319 -18.0909 3.7491 C.1 1 noname -0.0565 35 C27 26.7988 -17.6379 1.4701 C.2 1 noname -0.0628 36 C28 26.8268 -18.0539 4.8761 C.1 1 noname -0.0934 37 H1 19.3522 -17.6282 -1.8731 H 1 noname 0.0672 38 H2 17.4611 -20.8562 1.4458 H 1 noname 0.0440 39 H3 16.4121 -19.5872 0.8348 H 1 noname 0.0440 40 H4 18.3962 -19.8512 -3.4541 H 1 noname 0.0591 41 H5 20.4971 -19.3461 0.3409 H 1 noname 0.0648 42 H6 15.2701 -21.6581 0.5008 H 1 noname 0.0303 43 H7 15.7731 -21.0801 -1.0961 H 1 noname 0.0303 44 H8 20.4331 -17.7181 -3.9031 H 1 noname 0.0475 45 H9 19.2691 -18.2672 -5.1191 H 1 noname 0.0475 46 H10 20.1981 -23.8381 -1.4650 H 1 noname 0.0673 47 H11 17.2341 -23.1951 0.5669 H 1 noname 0.0572 48 H12 16.1391 -23.5131 -0.7820 H 1 noname 0.0572 49 H13 21.1351 -20.3970 -2.7550 H 1 noname 0.0444 50 H14 22.2981 -19.1621 -3.2750 H 1 noname 0.0444 51 H15 22.1710 -18.3260 -5.5950 H 1 noname 0.0444 52 H16 20.9040 -18.9491 -6.6730 H 1 noname 0.0444 53 H17 22.3019 -18.7940 0.7790 H 1 noname 0.1357 54 H18 23.3370 -21.3870 -3.2350 H 1 noname 0.0443 55 H19 22.0670 -22.0300 -4.2990 H 1 noname 0.0443 56 H20 23.0840 -19.9830 -7.1789 H 1 noname 0.0443 57 H21 21.9110 -21.1930 -6.6159 H 1 noname 0.0443 58 H22 24.6690 -23.2790 -0.6209 H 1 noname 0.1062 59 H23 24.1569 -19.0759 2.9830 H 1 noname 0.0652 60 H24 24.7679 -18.3379 -1.1079 H 1 noname 0.0639 61 H25 24.9179 -21.4529 -6.5219 H 1 noname 0.0394 62 H26 25.0079 -22.0540 -4.8579 H 1 noname 0.0394 63 H27 23.7509 -22.6680 -5.9539 H 1 noname 0.0394 64 H28 26.9168 -17.3419 -0.6148 H 1 noname 0.0623 65 H29 27.7118 -17.2188 1.6591 H 1 noname 0.0635 66 H30 27.1318 -18.0268 5.7462 H 1 noname 0.1241 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 37 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 38 1 12 6 39 1 13 7 11 1 14 7 40 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 41 1 19 10 15 1 20 10 42 1 21 10 43 1 22 11 16 1 23 11 44 1 24 11 45 1 25 12 15 1 26 13 17 1 27 13 46 1 28 14 18 2 29 14 17 1 30 15 47 1 31 15 48 1 32 16 19 1 33 16 20 1 34 17 21 2 35 18 22 1 36 18 23 1 37 19 24 1 38 19 49 1 39 19 50 1 40 20 25 1 41 20 51 1 42 20 52 1 43 21 26 1 44 22 26 2 45 23 27 1 46 23 53 1 47 24 28 1 48 24 54 1 49 24 55 1 50 25 28 1 51 25 56 1 52 25 57 1 53 26 58 1 54 27 29 2 55 27 30 1 56 28 31 1 57 29 32 1 58 29 59 1 59 30 33 2 60 30 60 1 61 31 61 1 62 31 62 1 63 31 63 1 64 32 34 1 65 32 35 2 66 33 35 1 67 33 64 1 68 34 36 3 69 35 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1