@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443121 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 35.7173 -10.1791 2.9136 O.2 1 noname -0.2593 2 C1 35.2923 -10.7540 3.9427 C.2 1 noname 0.1185 3 N1 35.3403 -12.1010 4.0817 N.3 1 noname -0.1265 4 C2 34.7372 -9.9740 4.9608 C.2 1 noname 0.0167 5 C3 35.8733 -12.9380 3.1587 C.2 1 noname -0.0123 6 N2 34.2462 -10.4319 6.1278 N.2 1 noname -0.1876 7 N3 34.5992 -8.6409 4.9088 N.3 1 noname 0.0350 8 C4 35.2782 -13.1650 1.8947 C.2 1 noname -0.0144 9 C5 37.0743 -13.5910 3.4907 C.2 1 noname -0.0291 10 C6 33.8011 -9.3629 6.8089 C.2 1 noname 0.0621 11 C7 34.0161 -8.2278 6.0379 C.2 1 noname 0.0075 12 C8 34.0831 -12.5750 1.5277 C.2 1 noname -0.0416 13 C9 35.9242 -14.0170 0.9757 C.2 1 noname -0.0314 14 C10 37.7053 -14.4350 2.5628 C.2 1 noname -0.0431 15 C11 33.7121 -7.0058 6.3349 C.1 1 noname 0.0796 16 C12 34.0891 -11.6109 0.5917 C.2 1 noname -0.0645 17 C13 32.8600 -13.0329 2.1648 C.3 1 noname -0.0270 18 C14 37.1452 -14.6540 1.2867 C.2 1 noname -0.0383 19 N4 33.4430 -5.9197 6.5970 N.1 1 noname -0.1742 20 C15 32.9050 -10.9358 0.1207 C.3 1 noname -0.0293 21 C16 31.5700 -12.5279 1.4908 C.3 1 noname -0.0437 22 C17 37.8052 -15.5310 0.2807 C.3 1 noname 0.0842 23 C18 31.6999 -11.0518 1.0768 C.3 1 noname -0.0316 24 O2 39.0172 -16.0960 0.7728 O.3 1 noname -0.3856 25 C19 36.9001 -16.7190 -0.0942 C.3 1 noname -0.0321 26 C20 38.1742 -14.7389 -0.9892 C.3 1 noname -0.0321 27 C21 31.8949 -10.1447 2.3079 C.3 1 noname -0.0596 28 C22 30.4208 -10.6118 0.3428 C.3 1 noname -0.0596 29 H1 35.0172 -12.4810 4.9138 H 1 noname 0.1375 30 H2 34.8701 -8.0749 4.1698 H 1 noname 0.1552 31 H3 37.5032 -13.4410 4.4068 H 1 noname 0.0639 32 H4 33.3721 -9.3898 7.7360 H 1 noname 0.0868 33 H5 35.5021 -14.1740 0.0587 H 1 noname 0.0633 34 H6 38.5823 -14.8860 2.8218 H 1 noname 0.0627 35 H7 34.9501 -11.3429 0.1757 H 1 noname 0.0579 36 H8 32.8570 -12.7039 3.2049 H 1 noname 0.0316 37 H9 32.8290 -14.1239 2.1538 H 1 noname 0.0316 38 H10 33.1380 -9.8798 -0.0241 H 1 noname 0.0315 39 H11 32.6410 -11.3658 -0.8472 H 1 noname 0.0315 40 H12 30.7309 -12.6488 2.1788 H 1 noname 0.0275 41 H13 31.3819 -13.1309 0.6008 H 1 noname 0.0275 42 H14 39.6992 -15.4379 1.0228 H 1 noname 0.2112 43 H15 37.4311 -17.3730 -0.7871 H 1 noname 0.0263 44 H16 35.9830 -16.3720 -0.5721 H 1 noname 0.0263 45 H17 36.6470 -17.2880 0.8028 H 1 noname 0.0263 46 H18 37.2821 -14.3309 -1.4662 H 1 noname 0.0263 47 H19 38.6741 -15.3999 -1.6982 H 1 noname 0.0263 48 H20 38.8501 -13.9199 -0.7381 H 1 noname 0.0263 49 H21 31.0598 -10.2677 2.9970 H 1 noname 0.0236 50 H22 31.9508 -9.1026 1.9949 H 1 noname 0.0236 51 H23 32.8179 -10.4027 2.8230 H 1 noname 0.0236 52 H24 30.5228 -9.5777 0.0089 H 1 noname 0.0236 53 H25 29.5638 -10.6867 1.0129 H 1 noname 0.0236 54 H26 30.2498 -11.2497 -0.5251 H 1 noname 0.0236 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 30 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 31 1 17 10 11 2 18 10 32 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 33 1 24 14 18 1 25 14 34 1 26 15 19 3 27 16 20 1 28 16 35 1 29 17 21 1 30 17 36 1 31 17 37 1 32 18 22 1 33 20 23 1 34 20 38 1 35 20 39 1 36 21 23 1 37 21 40 1 38 21 41 1 39 22 24 1 40 22 25 1 41 22 26 1 42 23 27 1 43 23 28 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @SUBSTRUCTURE 1 noname 1