@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446158 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.9291 -15.6820 3.0163 O.2 1 noname -0.2922 2 C1 6.7491 -14.4669 2.7793 C.2 1 noname 0.0279 3 N1 5.8080 -13.8608 3.5164 N.3 1 noname -0.0838 4 C2 7.5431 -13.7938 1.8253 C.2 1 noname 0.0321 5 C3 8.6481 -14.3358 1.1744 C.2 1 noname -0.0005 6 C4 7.4800 -12.4737 1.3603 C.2 1 noname 0.0549 7 N2 9.2001 -13.3727 0.4174 N.3 1 noname -0.0152 8 N3 9.1100 -15.5918 1.3054 N.3 1 noname -0.1245 9 N4 8.5170 -12.2786 0.5264 N.2 1 noname -0.3392 10 C5 6.5349 -11.4556 1.6174 C.2 1 noname -0.0223 11 C6 10.3621 -13.4877 -0.3955 C.3 1 noname -0.0197 12 C7 5.1468 -11.7016 1.5524 C.2 1 noname -0.0166 13 C8 6.9819 -10.1425 1.8774 C.2 1 noname -0.0227 14 C9 11.4521 -12.5006 0.0604 C.3 1 noname -0.0211 15 C10 4.2167 -10.6675 1.7845 C.2 1 noname -0.0409 16 C11 6.0658 -9.1044 2.1115 C.2 1 noname -0.0350 17 C12 11.9011 -12.7986 1.5016 C.3 1 noname -0.0359 18 C13 12.6681 -12.5905 -0.8774 C.3 1 noname -0.0359 19 C14 4.6807 -9.3564 2.0705 C.2 1 noname -0.0202 20 C15 2.8306 -10.9175 1.7325 C.2 1 noname -0.0367 21 C16 13.0391 -11.8505 1.9066 C.3 1 noname -0.0018 22 C17 13.7791 -11.6485 -0.3924 C.3 1 noname -0.0018 23 C18 3.7506 -8.3233 2.3056 C.2 1 noname -0.0150 24 C19 1.9145 -9.8784 1.9686 C.2 1 noname -0.0258 25 N5 14.1821 -11.9984 0.9836 N.3 1 noname -0.3062 26 C20 2.3675 -8.5753 2.2586 C.2 1 noname 0.0046 27 C21 15.2861 -11.1233 1.4157 C.3 1 noname -0.0133 28 O2 1.5354 -7.5182 2.4987 O.3 1 noname -0.2769 29 C22 0.1113 -7.6452 2.4987 C.3 1 noname 0.0423 30 H1 5.6459 -12.9107 3.4255 H 1 noname 0.1274 31 H2 5.3049 -14.3778 4.1635 H 1 noname 0.1274 32 H3 8.6480 -16.2148 1.8905 H 1 noname 0.1256 33 H4 9.8990 -15.8748 0.8194 H 1 noname 0.1256 34 H5 10.0850 -13.2596 -1.4255 H 1 noname 0.0493 35 H6 10.7641 -14.5017 -0.3625 H 1 noname 0.0493 36 H7 4.8097 -12.6416 1.3295 H 1 noname 0.0636 37 H8 7.9819 -9.9355 1.9075 H 1 noname 0.0629 38 H9 11.0520 -11.4865 0.0165 H 1 noname 0.0320 39 H10 6.4158 -8.1643 2.3076 H 1 noname 0.0629 40 H11 12.2501 -13.8296 1.5726 H 1 noname 0.0283 41 H12 11.0620 -12.6585 2.1846 H 1 noname 0.0283 42 H13 13.0471 -13.6136 -0.8904 H 1 noname 0.0283 43 H14 12.3711 -12.3065 -1.8874 H 1 noname 0.0283 44 H15 2.4796 -11.8545 1.5256 H 1 noname 0.0630 45 H16 12.6730 -10.8213 1.8946 H 1 noname 0.0430 46 H17 13.3541 -12.1015 2.9197 H 1 noname 0.0430 47 H18 13.4211 -10.6174 -0.4324 H 1 noname 0.0430 48 H19 14.6352 -11.7504 -1.0604 H 1 noname 0.0430 49 H20 4.0756 -7.3772 2.5126 H 1 noname 0.0656 50 H21 0.9155 -10.0784 1.9286 H 1 noname 0.0650 51 H22 16.1371 -11.2483 0.7457 H 1 noname 0.0394 52 H23 14.9711 -10.0782 1.4047 H 1 noname 0.0394 53 H24 15.5951 -11.3933 2.4257 H 1 noname 0.0394 54 H25 -0.3286 -6.6711 2.7167 H 1 noname 0.0535 55 H26 -0.2396 -7.9781 1.5207 H 1 noname 0.0535 56 H27 -0.2056 -8.3542 3.2648 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 30 1 5 3 31 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 32 1 15 8 33 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 34 1 20 11 35 1 21 12 15 1 22 12 36 1 23 13 16 2 24 13 37 1 25 14 17 1 26 14 18 1 27 14 38 1 28 15 19 1 29 15 20 2 30 16 19 1 31 16 39 1 32 17 21 1 33 17 40 1 34 17 41 1 35 18 22 1 36 18 42 1 37 18 43 1 38 19 23 2 39 20 24 1 40 20 44 1 41 21 25 1 42 21 45 1 43 21 46 1 44 22 25 1 45 22 47 1 46 22 48 1 47 23 26 1 48 23 49 1 49 24 26 2 50 24 50 1 51 25 27 1 52 26 28 1 53 27 51 1 54 27 52 1 55 27 53 1 56 28 29 1 57 29 54 1 58 29 55 1 59 29 56 1 @SUBSTRUCTURE 1 noname 1