@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448045 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 5.5726 -5.5726 3.3587 O.3 1 noname -0.2767 2 C1 6.8597 -5.6566 2.9097 C.2 1 noname 0.0049 3 C2 4.4625 -5.3926 2.4757 C.3 1 noname 0.0423 4 C3 7.8627 -5.8606 3.8738 C.2 1 noname -0.0233 5 C4 7.2267 -5.5495 1.5517 C.2 1 noname -0.0233 6 C5 9.2117 -5.9625 3.4948 C.2 1 noname -0.0289 7 C6 8.5747 -5.6525 1.1667 C.2 1 noname -0.0289 8 C7 9.5767 -5.8685 2.1358 C.2 1 noname -0.0433 9 C8 10.9258 -5.9905 1.7458 C.2 1 noname -0.0398 10 N1 11.4497 -7.0835 1.1038 N.3 1 noname -0.0004 11 C9 11.8018 -4.9124 2.0018 C.2 1 noname 0.0134 12 C10 12.7448 -7.1375 0.7028 C.2 1 noname 0.0059 13 C11 10.9147 -8.2735 0.7448 C.2 1 noname -0.0431 14 N2 13.0958 -4.9873 1.5969 N.2 1 noname -0.2293 15 N3 13.0538 -8.2925 0.0878 N.2 1 noname -0.2097 16 C12 13.6068 -6.0624 0.9489 C.2 1 noname 0.0448 17 C13 11.9177 -9.0015 0.1109 C.2 1 noname 0.0127 18 C14 9.6376 -8.8415 0.9109 C.2 1 noname -0.0198 19 C15 11.6786 -10.2866 -0.3860 C.2 1 noname -0.0058 20 C16 9.3315 -10.1405 0.4149 C.2 1 noname -0.0261 21 C17 10.3935 -10.8395 -0.2320 C.2 1 noname -0.0320 22 C18 8.0114 -10.7155 0.5569 C.2 1 noname -0.0712 23 C19 7.7063 -12.0315 0.1289 C.2 1 noname -0.0478 24 C20 6.9293 -9.9984 1.1260 C.2 1 noname -0.0478 25 C21 6.4212 -12.5845 0.2590 C.2 1 noname -0.0626 26 C22 5.6441 -10.5514 1.2511 C.2 1 noname -0.0626 27 C23 5.3421 -11.8654 0.8241 C.2 1 noname -0.0299 28 N4 4.0640 -12.4094 0.9421 N.3 1 noname -0.1335 29 C24 3.6849 -13.7154 0.4701 C.3 1 noname 0.0159 30 C25 2.9398 -11.7343 1.5362 C.3 1 noname 0.0159 31 C26 2.5898 -13.5754 -0.5988 C.3 1 noname 0.0112 32 C27 1.8367 -11.5543 0.4812 C.3 1 noname 0.0112 33 N5 1.4216 -12.8703 -0.0377 N.3 1 noname -0.3037 34 C28 0.3895 -12.7002 -1.0747 C.3 1 noname -0.0132 35 H1 3.5464 -5.3515 3.0647 H 1 noname 0.0535 36 H2 4.5665 -4.4585 1.9217 H 1 noname 0.0535 37 H3 4.3965 -6.2296 1.7777 H 1 noname 0.0535 38 H4 7.6096 -5.9386 4.8599 H 1 noname 0.0650 39 H5 6.5146 -5.4005 0.8367 H 1 noname 0.0650 40 H6 9.9227 -6.1165 4.2119 H 1 noname 0.0630 41 H7 8.8177 -5.5794 0.1776 H 1 noname 0.0630 42 H8 11.4737 -4.0703 2.4779 H 1 noname 0.0859 43 H9 14.5838 -6.0883 0.6579 H 1 noname 0.0877 44 H10 8.9375 -8.3034 1.4089 H 1 noname 0.0649 45 H11 12.4196 -10.8105 -0.8500 H 1 noname 0.0646 46 H12 10.2524 -11.7726 -0.6119 H 1 noname 0.0629 47 H13 8.4193 -12.6275 -0.2859 H 1 noname 0.0629 48 H14 7.0462 -9.0423 1.4561 H 1 noname 0.0629 49 H15 6.3021 -13.5365 -0.0719 H 1 noname 0.0639 50 H16 4.9321 -9.9543 1.6591 H 1 noname 0.0639 51 H17 4.4899 -14.2965 0.0342 H 1 noname 0.0448 52 H18 3.2848 -14.2924 1.3052 H 1 noname 0.0448 53 H19 2.5468 -12.3493 2.3483 H 1 noname 0.0448 54 H20 3.1598 -10.7582 1.9553 H 1 noname 0.0448 55 H21 2.9918 -13.0243 -1.4518 H 1 noname 0.0443 56 H22 2.2897 -14.5704 -0.9288 H 1 noname 0.0443 57 H23 2.2137 -10.9272 -0.3287 H 1 noname 0.0443 58 H24 0.9816 -11.0602 0.9453 H 1 noname 0.0443 59 H25 -0.4735 -12.1842 -0.6527 H 1 noname 0.0394 60 H26 0.7815 -12.1182 -1.9108 H 1 noname 0.0394 61 H27 0.0695 -13.6783 -1.4377 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 35 1 6 3 36 1 7 3 37 1 8 4 6 1 9 4 38 1 10 5 7 2 11 5 39 1 12 6 8 2 13 6 40 1 14 7 8 1 15 7 41 1 16 8 9 1 17 9 10 1 18 9 11 2 19 10 12 1 20 10 13 1 21 11 14 1 22 11 42 1 23 12 15 2 24 12 16 1 25 13 17 2 26 13 18 1 27 14 16 2 28 15 17 1 29 16 43 1 30 17 19 1 31 18 20 2 32 18 44 1 33 19 21 2 34 19 45 1 35 20 22 1 36 20 21 1 37 21 46 1 38 22 23 2 39 22 24 1 40 23 25 1 41 23 47 1 42 24 26 2 43 24 48 1 44 25 27 2 45 25 49 1 46 26 27 1 47 26 50 1 48 27 28 1 49 28 29 1 50 28 30 1 51 29 31 1 52 29 51 1 53 29 52 1 54 30 32 1 55 30 53 1 56 30 54 1 57 31 33 1 58 31 55 1 59 31 56 1 60 32 33 1 61 32 57 1 62 32 58 1 63 33 34 1 64 34 59 1 65 34 60 1 66 34 61 1 @SUBSTRUCTURE 1 noname 1