@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447373 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 10.2287 -9.1672 2.6384 O.2 1 noname -0.2791 2 C1 10.4867 -10.2711 2.1074 C.2 1 noname 0.0927 3 N1 10.1486 -11.4441 2.7515 N.3 1 noname -0.1222 4 C2 11.1416 -10.2031 0.9004 C.2 1 noname 0.0383 5 C3 10.2775 -12.7031 2.2045 C.2 1 noname 0.0250 6 C4 9.7335 -11.4060 4.1275 C.3 1 noname 0.0353 7 C5 12.2926 -10.8491 0.6824 C.2 1 noname -0.0288 8 C6 10.7075 -13.7531 3.0495 C.2 1 noname 0.0523 9 C7 9.9515 -13.0011 0.8615 C.2 1 noname 0.0179 10 C8 10.7635 -12.2220 4.9296 C.3 1 noname 0.0671 11 C9 12.9576 -10.8200 -0.5944 C.3 1 noname 0.0169 12 O2 10.8975 -13.5420 4.3856 O.3 1 noname -0.2636 13 C10 10.8725 -15.0531 2.5456 C.2 1 noname 0.0348 14 C11 10.1094 -14.3051 0.3455 C.2 1 noname -0.0129 15 N2 12.8875 -12.1490 -1.2414 N.3 1 noname -0.2970 16 C12 10.5825 -15.3310 1.2006 C.2 1 noname 0.0544 17 C13 9.8174 -14.6601 -0.9903 C.2 1 noname 0.0442 18 C14 13.7415 -13.1410 -0.5513 C.3 1 noname 0.0114 19 C15 13.3185 -12.0359 -2.6484 C.3 1 noname 0.0114 20 N3 10.7394 -16.5920 0.7346 N.2 1 noname -0.2502 21 N4 9.9943 -15.9501 -1.3783 N.2 1 noname -0.2406 22 N5 9.3573 -13.7200 -1.8633 N.3 1 noname 0.0056 23 C16 13.6475 -14.5060 -1.2483 C.3 1 noname 0.0108 24 C17 13.1995 -13.3989 -3.3434 C.3 1 noname 0.0108 25 C18 10.4494 -16.9119 -0.5453 C.2 1 noname 0.0481 26 C19 9.0062 -13.8929 -3.1663 C.2 1 noname -0.0259 27 N6 14.0505 -14.3909 -2.6623 N.3 1 noname -0.3037 28 C20 9.6772 -14.7579 -4.0593 C.2 1 noname -0.0384 29 C21 7.9382 -13.1119 -3.6483 C.2 1 noname -0.0631 30 C22 13.9124 -15.7009 -3.3233 C.3 1 noname -0.0132 31 C23 9.2741 -14.8569 -5.4073 C.2 1 noname -0.0250 32 C24 7.5291 -13.2068 -4.9883 C.2 1 noname -0.0573 33 C25 9.9011 -15.6558 -6.2213 C.1 1 noname -0.0565 34 C26 8.1941 -14.0778 -5.8673 C.2 1 noname -0.0628 35 C27 10.4771 -16.3898 -6.9672 C.1 1 noname -0.0934 36 H1 10.7486 -9.6490 0.1794 H 1 noname 0.0672 37 H2 8.7455 -11.8600 4.2326 H 1 noname 0.0464 38 H3 9.6925 -10.3960 4.5386 H 1 noname 0.0464 39 H4 12.7026 -11.3830 1.4105 H 1 noname 0.0591 40 H5 9.5965 -12.2590 0.2595 H 1 noname 0.0648 41 H6 11.7295 -11.7180 4.8807 H 1 noname 0.0585 42 H7 10.4524 -12.2900 5.9727 H 1 noname 0.0585 43 H8 12.4765 -10.0829 -1.2414 H 1 noname 0.0475 44 H9 13.9976 -10.5230 -0.4514 H 1 noname 0.0475 45 H10 11.1845 -15.8010 3.1667 H 1 noname 0.0673 46 H11 13.4115 -13.2689 0.4797 H 1 noname 0.0444 47 H12 14.7815 -12.8089 -0.5513 H 1 noname 0.0444 48 H13 14.3525 -11.6919 -2.7023 H 1 noname 0.0444 49 H14 12.6785 -11.3249 -3.1724 H 1 noname 0.0444 50 H15 9.2183 -12.8309 -1.5033 H 1 noname 0.1357 51 H16 14.3085 -15.2069 -0.7372 H 1 noname 0.0443 52 H17 12.6244 -14.8719 -1.1793 H 1 noname 0.0443 53 H18 13.5154 -13.2949 -4.3814 H 1 noname 0.0443 54 H19 12.1564 -13.7159 -3.3183 H 1 noname 0.0443 55 H20 10.5713 -17.8679 -0.8802 H 1 noname 0.1062 56 H21 10.4712 -15.3069 -3.7252 H 1 noname 0.0652 57 H22 7.4501 -12.4708 -3.0212 H 1 noname 0.0639 58 H23 14.2194 -15.6199 -4.3663 H 1 noname 0.0394 59 H24 14.5504 -16.4319 -2.8262 H 1 noname 0.0394 60 H25 12.8763 -16.0429 -3.2803 H 1 noname 0.0394 61 H26 6.7501 -12.6398 -5.3242 H 1 noname 0.0623 62 H27 7.8850 -14.1338 -6.8403 H 1 noname 0.0635 63 H28 10.9221 -16.9558 -7.5432 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 36 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 37 1 12 6 38 1 13 7 11 1 14 7 39 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 40 1 19 10 12 1 20 10 41 1 21 10 42 1 22 11 15 1 23 11 43 1 24 11 44 1 25 13 16 1 26 13 45 1 27 14 17 2 28 14 16 1 29 15 18 1 30 15 19 1 31 16 20 2 32 17 21 1 33 17 22 1 34 18 23 1 35 18 46 1 36 18 47 1 37 19 24 1 38 19 48 1 39 19 49 1 40 20 25 1 41 21 25 2 42 22 26 1 43 22 50 1 44 23 27 1 45 23 51 1 46 23 52 1 47 24 27 1 48 24 53 1 49 24 54 1 50 25 55 1 51 26 28 2 52 26 29 1 53 27 30 1 54 28 31 1 55 28 56 1 56 29 32 2 57 29 57 1 58 30 58 1 59 30 59 1 60 30 60 1 61 31 33 1 62 31 34 2 63 32 34 1 64 32 61 1 65 33 35 3 66 34 62 1 67 35 63 1 @SUBSTRUCTURE 1 noname 1