@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444118 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 37.0138 -6.3543 3.5267 O.3 1 noname -0.3382 2 C1 36.0407 -5.5282 3.0517 C.2 1 noname 0.1212 3 C2 37.7118 -5.6302 4.4228 C.2 1 noname 0.0602 4 N1 36.1206 -4.3111 3.6338 N.2 1 noname -0.1866 5 C3 35.0906 -5.9102 2.0747 C.2 1 noname 0.0080 6 C4 37.1517 -4.3621 4.4848 C.2 1 noname 0.0410 7 C5 38.8218 -5.9752 5.2089 C.2 1 noname 0.0387 8 C6 34.0935 -5.0371 1.5847 C.2 1 noname 0.0683 9 C7 35.1215 -7.2172 1.5417 C.2 1 noname 0.0166 10 C8 37.6747 -3.3800 5.3389 C.2 1 noname 0.0088 11 C9 39.3688 -5.0051 6.0750 C.2 1 noname 0.0239 12 N2 33.2254 -5.4660 0.6407 N.2 1 noname -0.2529 13 N3 33.9434 -3.7699 2.0028 N.3 1 noname -0.1095 14 C10 34.2095 -7.6532 0.5547 C.2 1 noname -0.0273 15 C11 38.7897 -3.7120 6.1350 C.2 1 noname -0.0048 16 O2 40.4508 -5.3840 6.8161 O.3 1 noname -0.2692 17 C12 33.2494 -6.7151 0.1197 C.2 1 noname 0.0296 18 C13 34.2554 -8.9702 0.0207 C.2 1 noname 0.0130 19 C14 41.1408 -4.4879 7.6952 C.3 1 noname 0.0784 20 C15 33.4803 -9.5182 -0.9973 C.2 1 noname 0.0297 21 C16 35.0884 -10.0222 0.3887 C.2 1 noname -0.0662 22 C17 42.2548 -5.2009 8.3423 C.2 1 noname -0.0434 23 N4 33.8423 -10.7952 -1.2012 N.2 1 noname -0.2932 24 N5 34.7963 -11.0893 -0.3742 N.3 1 noname -0.0213 25 C18 41.9897 -6.2989 9.1864 C.2 1 noname -0.0497 26 C19 43.5918 -4.8019 8.1323 C.2 1 noname -0.0497 27 C20 35.4313 -12.3613 -0.2971 C.3 1 noname -0.0220 28 C21 43.0427 -6.9889 9.8105 C.2 1 noname -0.0585 29 C22 44.6458 -5.4919 8.7554 C.2 1 noname -0.0585 30 C23 34.4002 -13.4553 0.0328 C.3 1 noname -0.0199 31 C24 36.1253 -12.6943 -1.6291 C.3 1 noname -0.0199 32 C25 44.3718 -6.5849 9.5945 C.2 1 noname -0.0611 33 C26 35.0762 -14.8344 0.0299 C.3 1 noname -0.0030 34 C27 36.7373 -14.1013 -1.5651 C.3 1 noname -0.0030 35 N6 35.6952 -15.0983 -1.2781 N.3 1 noname -0.3165 36 H1 39.2247 -6.9102 5.1519 H 1 noname 0.0678 37 H2 35.8335 -7.8672 1.8798 H 1 noname 0.0638 38 H3 37.2586 -2.4499 5.3819 H 1 noname 0.0647 39 H4 33.2393 -3.2209 1.6258 H 1 noname 0.1258 40 H5 34.5344 -3.4038 2.6789 H 1 noname 0.1258 41 H6 39.1787 -3.0059 6.7601 H 1 noname 0.0650 42 H7 32.5583 -6.9590 -0.5892 H 1 noname 0.0846 43 H8 41.5138 -3.6348 7.1222 H 1 noname 0.0623 44 H9 40.4587 -4.1218 8.4662 H 1 noname 0.0623 45 H10 32.7482 -9.0351 -1.5193 H 1 noname 0.0863 46 H11 35.8034 -9.9982 1.1158 H 1 noname 0.0816 47 H12 41.0266 -6.5979 9.3444 H 1 noname 0.0626 48 H13 43.7998 -4.0098 7.5243 H 1 noname 0.0626 49 H14 36.1893 -12.3563 0.4899 H 1 noname 0.0527 50 H15 42.8427 -7.7829 10.4195 H 1 noname 0.0622 51 H16 45.6108 -5.1998 8.5974 H 1 noname 0.0622 52 H17 33.9702 -13.2643 1.0169 H 1 noname 0.0299 53 H18 33.6041 -13.4463 -0.7131 H 1 noname 0.0299 54 H19 35.3982 -12.6572 -2.4422 H 1 noname 0.0299 55 H20 36.9123 -11.9652 -1.8221 H 1 noname 0.0299 56 H21 45.1368 -7.0859 10.0476 H 1 noname 0.0622 57 H22 35.8332 -14.8743 0.8150 H 1 noname 0.0428 58 H23 34.3241 -15.5994 0.2269 H 1 noname 0.0428 59 H24 37.5063 -14.1332 -0.7910 H 1 noname 0.0428 60 H25 37.1953 -14.3343 -2.5271 H 1 noname 0.0428 61 H26 36.1592 -16.0073 -1.2120 H 1 noname 0.1222 @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 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 36 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 37 1 17 10 15 2 18 10 38 1 19 11 16 1 20 11 15 1 21 12 17 2 22 13 39 1 23 13 40 1 24 14 18 1 25 14 17 1 26 15 41 1 27 16 19 1 28 17 42 1 29 18 20 1 30 18 21 2 31 19 22 1 32 19 43 1 33 19 44 1 34 20 23 2 35 20 45 1 36 21 24 1 37 21 46 1 38 22 25 2 39 22 26 1 40 23 24 1 41 24 27 1 42 25 28 1 43 25 47 1 44 26 29 2 45 26 48 1 46 27 30 1 47 27 31 1 48 27 49 1 49 28 32 2 50 28 50 1 51 29 32 1 52 29 51 1 53 30 33 1 54 30 52 1 55 30 53 1 56 31 34 1 57 31 54 1 58 31 55 1 59 32 56 1 60 33 35 1 61 33 57 1 62 33 58 1 63 34 35 1 64 34 59 1 65 34 60 1 66 35 61 1 @SUBSTRUCTURE 1 noname 1