@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443929 51 56 1 SMALL USER_CHARGES @ATOM 1 O1 10.9032 -7.2304 0.5214 O.3 1 noname -0.3598 2 C1 11.7602 -6.1793 0.5655 C.2 1 noname 0.0607 3 C2 9.6612 -6.6854 0.5404 C.2 1 noname 0.0986 4 C3 13.1612 -6.1463 0.5685 C.2 1 noname 0.0954 5 C4 11.0732 -4.9693 0.6135 C.2 1 noname 0.1149 6 C5 9.7271 -5.2963 0.5965 C.2 1 noname 0.1003 7 C6 8.4071 -7.3114 0.5165 C.2 1 noname 0.0318 8 N1 13.7662 -4.9262 0.6206 N.2 1 noname -0.2068 9 N2 13.8522 -7.3083 0.5185 N.3 1 noname 0.0164 10 N3 11.7112 -3.7782 0.6645 N.2 1 noname -0.2097 11 N4 8.6100 -4.5342 0.6245 N.2 1 noname -0.2097 12 C7 7.2250 -6.5283 0.5495 C.2 1 noname 0.0131 13 C8 13.0691 -3.7581 0.6686 C.2 1 noname 0.0652 14 C9 15.2012 -7.3802 0.5106 C.2 1 noname -0.0328 15 C10 7.3810 -5.1162 0.6015 C.2 1 noname 0.0190 16 C11 5.9320 -7.1343 0.5346 C.2 1 noname -0.0388 17 C12 15.8992 -7.4062 -0.7113 C.2 1 noname -0.0177 18 C13 15.9162 -7.4452 1.7206 C.2 1 noname -0.0575 19 C14 5.6979 -8.3383 -0.1813 C.2 1 noname -0.0003 20 C15 4.8429 -6.5522 1.2396 C.2 1 noname -0.0419 21 C16 17.3032 -7.4841 -0.7283 C.2 1 noname 0.0245 22 C17 17.3182 -7.5342 1.7057 C.2 1 noname -0.0227 23 C18 4.4188 -8.9142 -0.1743 C.2 1 noname 0.0355 24 C19 3.5638 -7.1422 1.2377 C.2 1 noname -0.0132 25 O2 17.9281 -7.4621 -1.9333 O.3 1 noname -0.2666 26 C20 18.0211 -7.5681 0.4877 C.2 1 noname 0.0027 27 O3 4.0008 -10.0372 -0.7842 O.3 1 noname -0.2447 28 C21 3.3748 -8.3302 0.5207 C.2 1 noname 0.0353 29 C22 18.5631 -6.2461 -2.3332 C.3 1 noname 0.0424 30 O4 19.3791 -7.6640 0.5597 O.3 1 noname -0.2712 31 C23 2.6117 -10.1752 -0.4472 C.3 1 noname 0.1587 32 O5 2.2537 -9.0592 0.3837 O.3 1 noname -0.2449 33 C24 20.1011 -8.5910 -0.2562 C.3 1 noname 0.0424 34 H1 8.3651 -8.3314 0.4885 H 1 noname 0.0658 35 H2 13.3512 -8.1383 0.4806 H 1 noname 0.1358 36 H3 13.5661 -2.8681 0.7076 H 1 noname 0.1062 37 H4 6.5619 -4.5062 0.6136 H 1 noname 0.0846 38 H5 15.3851 -7.3532 -1.5913 H 1 noname 0.0667 39 H6 15.4191 -7.4262 2.6117 H 1 noname 0.0640 40 H7 6.4419 -8.7912 -0.7133 H 1 noname 0.0657 41 H8 4.9749 -5.6931 1.7757 H 1 noname 0.0630 42 H9 17.8301 -7.5831 2.5877 H 1 noname 0.0651 43 H10 2.7907 -6.7152 1.7508 H 1 noname 0.0651 44 H11 19.0251 -6.3950 -3.3092 H 1 noname 0.0535 45 H12 17.8270 -5.4440 -2.4102 H 1 noname 0.0535 46 H13 19.3371 -5.9620 -1.6182 H 1 noname 0.0535 47 H14 2.0057 -10.1712 -1.3552 H 1 noname 0.0892 48 H15 2.4517 -11.1082 0.0948 H 1 noname 0.0892 49 H16 21.1351 -8.6220 0.0858 H 1 noname 0.0535 50 H17 19.6710 -9.5900 -0.1681 H 1 noname 0.0535 51 H18 20.0930 -8.2820 -1.3012 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 34 1 14 8 13 2 15 9 14 1 16 9 35 1 17 10 13 1 18 11 15 2 19 12 16 1 20 12 15 1 21 13 36 1 22 14 17 2 23 14 18 1 24 15 37 1 25 16 19 2 26 16 20 1 27 17 21 1 28 17 38 1 29 18 22 2 30 18 39 1 31 19 23 1 32 19 40 1 33 20 24 2 34 20 41 1 35 21 25 1 36 21 26 2 37 22 26 1 38 22 42 1 39 23 27 1 40 23 28 2 41 24 28 1 42 24 43 1 43 25 29 1 44 26 30 1 45 27 31 1 46 28 32 1 47 29 44 1 48 29 45 1 49 29 46 1 50 30 33 1 51 31 32 1 52 31 47 1 53 31 48 1 54 33 49 1 55 33 50 1 56 33 51 1 @SUBSTRUCTURE 1 noname 1