@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441663 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 30.4230 -13.3635 1.4884 O.2 1 noname -0.2915 2 C1 29.6509 -14.0005 2.2425 C.2 1 noname -0.0336 3 N1 30.0969 -14.4565 3.4495 N.3 1 noname -0.0596 4 N2 28.3838 -14.2185 1.8265 N.3 1 noname -0.0674 5 C2 31.4399 -14.2304 3.8896 C.3 1 noname 0.0307 6 C3 29.2768 -15.2055 4.3526 C.3 1 noname 0.0307 7 C4 27.8937 -13.7724 0.5705 C.3 1 noname 0.0478 8 C5 32.1099 -15.5834 4.1747 C.3 1 noname 0.0600 9 C6 29.9488 -16.5575 4.6377 C.3 1 noname 0.0600 10 C7 26.4856 -14.1594 0.4325 C.2 1 noname 0.0291 11 O2 31.2928 -16.3414 5.0668 O.3 1 noname -0.3786 12 N3 26.0145 -15.4105 0.4956 N.2 1 noname -0.2109 13 C8 25.4075 -13.3163 0.2266 C.2 1 noname -0.0481 14 C9 24.6755 -15.3634 0.3337 C.2 1 noname -0.0056 15 N4 24.2965 -14.0693 0.1496 N.3 1 noname -0.0078 16 C10 23.8664 -16.5244 0.4047 C.2 1 noname 0.0299 17 C11 23.0563 -13.5533 -0.1013 C.2 1 noname -0.0219 18 N5 22.5123 -16.4314 0.3378 N.2 1 noname -0.2400 19 C12 24.4313 -17.8065 0.5667 C.2 1 noname -0.0137 20 C13 22.3193 -13.9772 -1.2323 C.2 1 noname -0.0106 21 C14 22.5073 -12.5622 0.7497 C.2 1 noname -0.0512 22 C15 21.6652 -17.4894 0.4068 C.2 1 noname 0.0052 23 C16 23.5922 -18.9305 0.6428 C.2 1 noname -0.0367 24 C17 21.0512 -13.4282 -1.4673 C.2 1 noname 0.0310 25 C18 21.2332 -12.0161 0.4997 C.2 1 noname -0.0176 26 C19 22.2002 -18.7794 0.5608 C.2 1 noname -0.0326 27 C20 20.2181 -17.2733 0.3188 C.3 1 noname 0.0320 28 O3 20.1901 -13.6991 -2.4633 O.3 1 noname -0.2443 29 C21 20.5181 -12.4701 -0.6182 C.2 1 noname 0.0055 30 C22 19.0450 -12.8620 -2.2332 C.3 1 noname 0.1587 31 O4 19.2990 -12.0970 -1.0442 O.3 1 noname -0.2494 32 H1 27.7807 -14.7085 2.4046 H 1 noname 0.1328 33 H2 32.0408 -13.6904 3.1566 H 1 noname 0.0460 34 H3 31.4168 -13.6484 4.8117 H 1 noname 0.0460 35 H4 28.2727 -15.3915 3.9696 H 1 noname 0.0460 36 H5 29.1887 -14.6534 5.2897 H 1 noname 0.0460 37 H6 27.9927 -12.6873 0.4995 H 1 noname 0.0500 38 H7 28.4677 -14.2374 -0.2334 H 1 noname 0.0500 39 H8 33.0869 -15.4194 4.6288 H 1 noname 0.0580 40 H9 32.2379 -16.1314 3.2397 H 1 noname 0.0580 41 H10 29.9467 -17.1645 3.7317 H 1 noname 0.0580 42 H11 29.3987 -17.0805 5.4208 H 1 noname 0.0580 43 H12 25.4595 -12.3003 0.1276 H 1 noname 0.0816 44 H13 25.4433 -17.9304 0.6288 H 1 noname 0.0646 45 H14 22.6982 -14.6792 -1.8683 H 1 noname 0.0671 46 H15 23.0362 -12.2421 1.5628 H 1 noname 0.0643 47 H16 23.9972 -19.8595 0.7569 H 1 noname 0.0624 48 H17 20.8372 -11.3080 1.1168 H 1 noname 0.0651 49 H18 21.5871 -19.5934 0.6149 H 1 noname 0.0641 50 H19 20.0070 -16.2093 0.2019 H 1 noname 0.0295 51 H20 19.8170 -17.8123 -0.5401 H 1 noname 0.0295 52 H21 19.7370 -17.6323 1.2289 H 1 noname 0.0295 53 H22 18.1559 -13.4790 -2.0952 H 1 noname 0.0892 54 H23 18.8990 -12.1920 -3.0812 H 1 noname 0.0892 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 32 1 8 5 8 1 9 5 33 1 10 5 34 1 11 6 9 1 12 6 35 1 13 6 36 1 14 7 10 1 15 7 37 1 16 7 38 1 17 8 11 1 18 8 39 1 19 8 40 1 20 9 11 1 21 9 41 1 22 9 42 1 23 10 12 1 24 10 13 2 25 12 14 2 26 13 15 1 27 13 43 1 28 14 16 1 29 14 15 1 30 15 17 1 31 16 18 2 32 16 19 1 33 17 20 2 34 17 21 1 35 18 22 1 36 19 23 2 37 19 44 1 38 20 24 1 39 20 45 1 40 21 25 2 41 21 46 1 42 22 26 2 43 22 27 1 44 23 26 1 45 23 47 1 46 24 28 1 47 24 29 2 48 25 29 1 49 25 48 1 50 26 49 1 51 27 50 1 52 27 51 1 53 27 52 1 54 28 30 1 55 29 31 1 56 30 31 1 57 30 53 1 58 30 54 1 @SUBSTRUCTURE 1 noname 1