@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440370 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 7.6698 -9.2438 -0.3477 O.2 1 noname -0.2533 2 C1 8.0068 -8.2608 0.3472 C.2 1 noname 0.1241 3 N1 7.5548 -7.0429 -0.0446 N.3 1 noname -0.1312 4 N2 8.8057 -8.3758 1.4402 N.3 1 noname -0.1121 5 C2 7.8417 -5.8789 0.5903 C.2 1 noname -0.0425 6 C3 9.3586 -9.4907 1.9832 C.2 1 noname -0.0192 7 C4 7.5057 -5.6738 1.9423 C.2 1 noname -0.0320 8 C5 8.5086 -4.8589 -0.1095 C.2 1 noname -0.0320 9 N3 10.1415 -9.5026 3.0902 N.3 1 noname 0.0058 10 C6 9.2186 -10.8105 1.5763 C.2 1 noname 0.0291 11 C7 7.8736 -4.4859 2.5933 C.2 1 noname -0.0420 12 C8 8.8705 -3.6699 0.5454 C.2 1 noname -0.0420 13 N4 10.4525 -10.7305 3.3882 N.2 1 noname -0.3044 14 C9 10.5524 -8.4306 3.8412 C.2 1 noname -0.0222 15 C10 9.9195 -11.5774 2.4923 C.2 1 noname 0.0308 16 C11 8.5705 -3.4619 1.9114 C.2 1 noname -0.0190 17 C12 10.8464 -7.1716 3.2672 C.2 1 noname -0.0466 18 C13 10.7044 -8.5736 5.2381 C.2 1 noname -0.0466 19 C14 10.0475 -13.0533 2.4943 C.3 1 noname 0.0585 20 N5 8.9514 -2.3139 2.5674 N.3 1 noname 0.0273 21 C15 11.2373 -6.0847 4.0652 C.2 1 noname -0.0625 22 C16 11.0993 -7.4886 6.0391 C.2 1 noname -0.0625 23 C17 10.9014 -13.5292 3.6883 C.3 1 noname -0.0545 24 C18 8.6555 -13.7092 2.6044 C.3 1 noname -0.0545 25 C19 10.7274 -13.5332 1.1944 C.3 1 noname -0.0545 26 C20 9.1364 -1.0820 2.0534 C.2 1 noname 0.1252 27 C21 9.2274 -2.1939 3.8903 C.2 1 noname -0.0347 28 C22 11.3623 -6.2336 5.4582 C.2 1 noname -0.0776 29 N6 8.9894 -0.6069 0.7916 N.2 1 noname -0.2433 30 C23 9.5243 -0.2450 3.0904 C.2 1 noname 0.0263 31 N7 9.5813 -0.9399 4.2313 N.2 1 noname -0.2163 32 C24 11.7662 -5.0826 6.2792 C.3 1 noname -0.0059 33 C25 9.2333 0.7029 0.5276 C.2 1 noname 0.0505 34 C26 9.7743 1.1039 2.8085 C.2 1 noname 0.0732 35 N8 9.6202 1.5359 1.5306 N.2 1 noname -0.2574 36 N9 10.1542 1.9589 3.7665 N.3 1 noname -0.1031 37 H1 7.0347 -7.0008 -0.8615 H 1 noname 0.1385 38 H2 9.0046 -7.5477 1.8972 H 1 noname 0.1398 39 H3 7.0087 -6.3987 2.4623 H 1 noname 0.0640 40 H4 8.7545 -4.9888 -1.0924 H 1 noname 0.0640 41 H5 8.6866 -11.1585 0.7794 H 1 noname 0.0674 42 H6 7.6246 -4.3718 3.5762 H 1 noname 0.0643 43 H7 9.3814 -2.9619 0.0185 H 1 noname 0.0643 44 H8 10.7864 -7.0396 2.2583 H 1 noname 0.0643 45 H9 10.5103 -9.4725 5.6801 H 1 noname 0.0643 46 H10 11.4342 -5.1827 3.6273 H 1 noname 0.0626 47 H11 11.1912 -7.6145 7.0481 H 1 noname 0.0626 48 H12 10.9844 -14.6161 3.6743 H 1 noname 0.0240 49 H13 11.9023 -13.0992 3.6303 H 1 noname 0.0240 50 H14 10.4364 -13.2242 4.6283 H 1 noname 0.0240 51 H15 8.7615 -14.7951 2.6304 H 1 noname 0.0240 52 H16 8.1575 -13.3832 3.5184 H 1 noname 0.0240 53 H17 8.0385 -13.4392 1.7465 H 1 noname 0.0240 54 H18 10.8354 -14.6181 1.2155 H 1 noname 0.0240 55 H19 10.1264 -13.2582 0.3265 H 1 noname 0.0240 56 H20 11.7173 -13.0832 1.1005 H 1 noname 0.0240 57 H21 9.1873 -2.9618 4.5623 H 1 noname 0.1019 58 H22 11.8192 -5.3506 7.3361 H 1 noname 0.0279 59 H23 12.7481 -4.7316 5.9582 H 1 noname 0.0279 60 H24 11.0422 -4.2747 6.1592 H 1 noname 0.0279 61 H25 9.1253 1.0610 -0.4212 H 1 noname 0.1062 62 H26 10.2612 1.6450 4.6784 H 1 noname 0.1258 63 H27 10.3202 2.8889 3.5475 H 1 noname 0.1258 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 37 1 6 4 6 1 7 4 38 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 39 1 14 8 12 2 15 8 40 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 41 1 20 11 16 2 21 11 42 1 22 12 16 1 23 12 43 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 44 1 31 18 22 2 32 18 45 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 1 37 20 27 1 38 21 28 2 39 21 46 1 40 22 28 1 41 22 47 1 42 23 48 1 43 23 49 1 44 23 50 1 45 24 51 1 46 24 52 1 47 24 53 1 48 25 54 1 49 25 55 1 50 25 56 1 51 26 29 2 52 26 30 1 53 27 31 2 54 27 57 1 55 28 32 1 56 29 33 1 57 30 34 2 58 30 31 1 59 32 58 1 60 32 59 1 61 32 60 1 62 33 35 2 63 33 61 1 64 34 36 1 65 34 35 1 66 36 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1