@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444106 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 30.2828 -9.5827 5.4428 O.2 1 noname -0.2776 2 C1 30.2148 -10.7086 5.9899 C.2 1 noname 0.0845 3 N1 29.0867 -11.4646 5.8819 N.3 1 noname -0.1368 4 C2 31.3368 -11.2066 6.6950 C.2 1 noname -0.0105 5 C3 27.9416 -11.1306 5.2310 C.2 1 noname 0.0006 6 C4 32.6328 -10.7116 6.4240 C.2 1 noname -0.0127 7 C5 31.1917 -12.2036 7.6861 C.2 1 noname -0.0127 8 C6 27.2786 -12.1556 4.5210 C.2 1 noname 0.0294 9 C7 27.3726 -9.8325 5.2800 C.2 1 noname -0.0151 10 C8 33.7518 -11.2015 7.1211 C.2 1 noname -0.0455 11 C9 32.3087 -12.6946 8.3831 C.2 1 noname -0.0455 12 C10 26.0815 -11.8515 3.8570 C.2 1 noname 0.0597 13 C11 26.1655 -9.5434 4.6100 C.2 1 noname 0.0054 14 C12 33.5897 -12.1935 8.1011 C.2 1 noname -0.0389 15 O2 25.2734 -12.6295 3.1130 O.3 1 noname -0.3284 16 C13 25.5364 -10.5764 3.8991 C.2 1 noname 0.0475 17 C14 24.2473 -11.8304 2.7091 C.2 1 noname 0.1227 18 N2 24.4034 -10.5754 3.1881 N.2 1 noname -0.1851 19 C15 23.1792 -12.2754 1.8951 C.2 1 noname 0.0080 20 C16 22.1172 -11.4383 1.4851 C.2 1 noname 0.0684 21 C17 23.1512 -13.6164 1.4541 C.2 1 noname 0.0166 22 N3 21.1321 -11.9333 0.7001 N.2 1 noname -0.2529 23 N4 22.0141 -10.1462 1.8311 N.3 1 noname -0.1095 24 C18 22.1191 -14.1203 0.6311 C.2 1 noname -0.0273 25 C19 21.0990 -13.2163 0.2691 C.2 1 noname 0.0296 26 C20 22.1091 -15.4703 0.1871 C.2 1 noname 0.0130 27 C21 21.1930 -16.1003 -0.6508 C.2 1 noname 0.0297 28 C22 23.0171 -16.4823 0.4832 C.2 1 noname -0.0662 29 N5 21.5490 -17.3823 -0.8257 N.2 1 noname -0.2932 30 N6 22.6330 -17.6034 -0.1487 N.3 1 noname -0.0213 31 C23 23.3080 -18.8564 -0.0936 C.3 1 noname -0.0220 32 C24 22.3839 -19.9374 0.4933 C.3 1 noname -0.0199 33 C25 23.7649 -19.2833 -1.4987 C.3 1 noname -0.0199 34 C26 23.0979 -21.2973 0.4823 C.3 1 noname -0.0030 35 C27 24.4269 -20.6673 -1.4366 C.3 1 noname -0.0030 36 N7 23.4889 -21.6583 -0.8886 N.3 1 noname -0.3165 37 H1 29.1207 -12.3536 6.2690 H 1 noname 0.1374 38 H2 32.7718 -9.9905 5.7140 H 1 noname 0.0630 39 H3 30.2696 -12.5786 7.9141 H 1 noname 0.0630 40 H4 27.6615 -13.1006 4.4820 H 1 noname 0.0667 41 H5 27.8335 -9.0914 5.8091 H 1 noname 0.0640 42 H6 34.6818 -10.8355 6.9141 H 1 noname 0.0622 43 H7 32.1897 -13.4146 9.0972 H 1 noname 0.0622 44 H8 25.7584 -8.6083 4.6431 H 1 noname 0.0646 45 H9 34.4007 -12.5495 8.6072 H 1 noname 0.0622 46 H10 23.9082 -14.2404 1.7381 H 1 noname 0.0638 47 H11 21.2600 -9.6242 1.5162 H 1 noname 0.1258 48 H12 22.6891 -9.7342 2.3922 H 1 noname 0.1258 49 H13 20.3199 -13.5103 -0.3218 H 1 noname 0.0846 50 H14 20.3740 -15.6643 -1.0768 H 1 noname 0.0863 51 H15 23.8411 -16.3973 1.0802 H 1 noname 0.0816 52 H16 24.1910 -18.7783 0.5453 H 1 noname 0.0527 53 H17 22.1189 -19.6743 1.5174 H 1 noname 0.0299 54 H18 21.4738 -20.0073 -0.1045 H 1 noname 0.0299 55 H19 22.9049 -19.3273 -2.1687 H 1 noname 0.0299 56 H20 24.4809 -18.5562 -1.8856 H 1 noname 0.0299 57 H21 23.9809 -21.2543 1.1224 H 1 noname 0.0428 58 H22 22.4198 -22.0583 0.8694 H 1 noname 0.0428 59 H23 25.3229 -20.6193 -0.8145 H 1 noname 0.0428 60 H24 24.7139 -20.9703 -2.4436 H 1 noname 0.0428 61 H25 23.9908 -22.5473 -0.8325 H 1 noname 0.1222 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 37 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 38 1 12 7 11 2 13 7 39 1 14 8 12 1 15 8 40 1 16 9 13 2 17 9 41 1 18 10 14 2 19 10 42 1 20 11 14 1 21 11 43 1 22 12 15 1 23 12 16 2 24 13 16 1 25 13 44 1 26 14 45 1 27 15 17 1 28 16 18 1 29 17 19 1 30 17 18 2 31 19 20 2 32 19 21 1 33 20 22 1 34 20 23 1 35 21 24 2 36 21 46 1 37 22 25 2 38 23 47 1 39 23 48 1 40 24 26 1 41 24 25 1 42 25 49 1 43 26 27 1 44 26 28 2 45 27 29 2 46 27 50 1 47 28 30 1 48 28 51 1 49 29 30 1 50 30 31 1 51 31 32 1 52 31 33 1 53 31 52 1 54 32 34 1 55 32 53 1 56 32 54 1 57 33 35 1 58 33 55 1 59 33 56 1 60 34 36 1 61 34 57 1 62 34 58 1 63 35 36 1 64 35 59 1 65 35 60 1 66 36 61 1 @SUBSTRUCTURE 1 noname 1