@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444525 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 12.1486 -1.5019 0.7949 S 1 noname -0.0849 2 O1 12.2636 -1.5099 2.3810 O.2 1 noname -0.1929 3 O2 11.1346 -0.5619 0.0089 O.2 1 noname -0.1929 4 N1 11.7396 -3.0839 0.3870 N.3 1 noname 0.0952 5 C1 13.7506 -1.2289 0.1830 C.2 1 noname 0.0492 6 C2 10.5455 -3.6499 0.6600 C.2 1 noname 0.0344 7 C3 14.7605 -2.1918 0.3680 C.2 1 noname 0.0566 8 C4 14.0465 -0.0348 -0.5009 C.2 1 noname 0.0083 9 C5 10.3344 -4.9928 0.2951 C.2 1 noname 0.0795 10 C6 9.4994 -2.9558 1.2991 C.2 1 noname -0.0044 11 N2 14.4925 -3.3498 1.0221 N.2 1 noname -0.2253 12 C7 16.0675 -1.9608 -0.1348 C.2 1 noname 0.0291 13 C8 15.3385 0.1982 -0.9998 C.2 1 noname -0.0393 14 O3 11.3344 -5.6877 -0.3328 O.3 1 noname -0.1726 15 N3 9.1324 -5.5608 0.5631 N.2 1 noname -0.1856 16 C9 8.2734 -3.5898 1.5621 C.2 1 noname 0.0029 17 C10 15.4215 -4.3158 1.2271 C.2 1 noname 0.0111 18 C11 17.0475 -2.9517 0.0661 C.2 1 noname -0.0118 19 C12 16.3495 -0.7617 -0.8188 C.2 1 noname -0.0203 20 C13 11.2444 -7.0077 -0.6857 C.2 1 noname 0.0092 21 C14 8.1013 -4.9287 1.1792 C.2 1 noname 0.0527 22 C15 16.7284 -4.1357 0.7502 C.2 1 noname -0.0162 23 C16 11.7463 -7.3777 -1.9447 C.2 1 noname -0.0118 24 C17 10.7073 -8.0066 0.1532 C.2 1 noname -0.0118 25 O4 6.9223 -5.5697 1.4453 O.3 1 noname -0.1795 26 C18 11.6823 -8.7136 -2.3766 C.2 1 noname -0.0240 27 C19 10.6332 -9.3406 -0.2806 C.2 1 noname -0.0240 28 C20 6.8062 -6.8996 1.1673 C.2 1 noname 0.0091 29 C21 11.1162 -9.7136 -1.5546 C.2 1 noname -0.0300 30 C22 6.6212 -7.3446 -0.1545 C.2 1 noname -0.0121 31 C23 6.9342 -7.8416 2.2024 C.2 1 noname -0.0121 32 C24 11.0382 -11.0545 -1.9946 C.2 1 noname -0.0786 33 C25 6.6041 -8.7196 -0.4425 C.2 1 noname -0.0241 34 C26 6.9141 -9.2165 1.9144 C.2 1 noname -0.0241 35 N4 11.8601 -11.5225 -2.8955 N.2 1 noname -0.2748 36 N5 10.1141 -11.9025 -1.5115 N.3 1 noname -0.1375 37 C27 6.7631 -9.6755 0.5855 C.2 1 noname -0.0303 38 C28 6.7900 -11.0575 0.2915 C.2 1 noname -0.0787 39 N6 7.1279 -11.5034 -0.8893 N.2 1 noname -0.2748 40 N7 6.4839 -11.9834 1.2136 N.3 1 noname -0.1375 41 H1 12.4245 -3.6359 -0.0219 H 1 noname 0.1507 42 H2 13.3185 0.6672 -0.6358 H 1 noname 0.0640 43 H3 9.6244 -1.9827 1.5802 H 1 noname 0.0642 44 H4 15.5444 1.0662 -1.4948 H 1 noname 0.0623 45 H5 7.5193 -3.0847 2.0281 H 1 noname 0.0668 46 H6 15.1694 -5.1697 1.7261 H 1 noname 0.0839 47 H7 17.9985 -2.8167 -0.2827 H 1 noname 0.0630 48 H8 17.2844 -0.5817 -1.1867 H 1 noname 0.0629 49 H9 17.4374 -4.8546 0.8982 H 1 noname 0.0638 50 H10 12.1523 -6.6686 -2.5556 H 1 noname 0.0650 51 H11 10.3603 -7.7636 1.0813 H 1 noname 0.0650 52 H12 12.0462 -8.9506 -3.3006 H 1 noname 0.0631 53 H13 10.2282 -10.0395 0.3453 H 1 noname 0.0631 54 H14 6.5271 -6.6656 -0.9105 H 1 noname 0.0650 55 H15 7.0681 -7.5245 3.1634 H 1 noname 0.0650 56 H16 6.4841 -9.0165 -1.4125 H 1 noname 0.0631 57 H17 7.0321 -9.8805 2.6815 H 1 noname 0.0631 58 H18 11.7961 -12.4104 -3.1784 H 1 noname 0.1888 59 H19 9.4691 -11.5995 -0.8514 H 1 noname 0.1257 60 H20 10.0791 -12.8165 -1.8294 H 1 noname 0.1257 61 H21 7.3539 -10.9054 -1.5723 H 1 noname 0.1888 62 H22 6.5169 -12.9234 0.9796 H 1 noname 0.1257 63 H23 6.2239 -11.7154 2.1086 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 41 1 7 5 7 1 8 5 8 2 9 6 9 2 10 6 10 1 11 7 11 2 12 7 12 1 13 8 13 1 14 8 42 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 43 1 19 11 17 1 20 12 18 2 21 12 19 1 22 13 19 2 23 13 44 1 24 14 20 1 25 15 21 2 26 16 21 1 27 16 45 1 28 17 22 2 29 17 46 1 30 18 22 1 31 18 47 1 32 19 48 1 33 20 23 2 34 20 24 1 35 21 25 1 36 22 49 1 37 23 26 1 38 23 50 1 39 24 27 2 40 24 51 1 41 25 28 1 42 26 29 2 43 26 52 1 44 27 29 1 45 27 53 1 46 28 30 2 47 28 31 1 48 29 32 1 49 30 33 1 50 30 54 1 51 31 34 2 52 31 55 1 53 32 35 2 54 32 36 1 55 33 37 2 56 33 56 1 57 34 37 1 58 34 57 1 59 35 58 1 60 36 59 1 61 36 60 1 62 37 38 1 63 38 39 2 64 38 40 1 65 39 61 1 66 40 62 1 67 40 63 1 @SUBSTRUCTURE 1 noname 1