@MOLECULE 50300095 74 80 1 SMALL USER_CHARGES @ATOM 1 O1 8.1476 0.6262 -8.9586 O.2 1 noname -0.2522 2 C1 9.0347 0.1197 -8.2382 C.2 1 noname 0.0503 3 O2 10.0866 0.8654 -7.8380 O.3 1 noname -0.2025 4 N1 8.9417 -1.1633 -7.8631 N.3 1 noname -0.0285 5 C2 9.9348 2.2649 -7.6515 C.3 1 noname 0.0467 6 C3 10.0041 -1.7661 -7.0016 C.3 1 noname 0.0099 7 C4 7.7751 -1.9869 -8.3081 C.3 1 noname 0.0099 8 C5 10.1321 -3.3152 -7.0961 C.3 1 noname -0.0190 9 C6 7.4407 -3.1842 -7.3832 C.3 1 noname -0.0190 10 C7 8.7306 -4.0061 -7.0986 C.3 1 noname 0.0498 11 N2 8.6947 -5.0951 -7.9790 N.3 1 noname 0.0477 12 N3 8.6763 -5.0763 -9.2816 N.2 1 noname -0.2883 13 C8 8.5899 -6.3473 -7.5379 C.2 1 noname 0.1132 14 C9 8.5354 -6.3168 -9.7855 C.2 1 noname 0.0335 15 N4 8.5720 -6.8379 -6.2596 N.2 1 noname -0.2427 16 C10 8.4907 -7.1469 -8.6594 C.2 1 noname -0.0166 17 C11 8.4730 -8.1772 -6.0404 C.2 1 noname 0.0746 18 C12 8.3961 -8.5459 -8.4459 C.2 1 noname 0.0577 19 N5 8.3950 -8.9829 -7.1351 N.2 1 noname -0.2582 20 C13 8.4524 -8.7008 -4.7529 C.2 1 noname -0.0184 21 N6 8.3527 -9.4782 -9.4346 N.3 1 noname -0.0864 22 C14 8.3504 -10.0739 -4.5626 C.2 1 noname -0.0118 23 C15 8.5338 -7.8512 -3.6558 C.2 1 noname -0.0118 24 C16 7.2900 -10.4838 -9.3506 C.3 1 noname 0.0310 25 C17 9.4290 -9.4768 -10.4327 C.3 1 noname 0.0310 26 C18 8.3297 -10.5974 -3.2751 C.2 1 noname -0.0222 27 C19 8.5132 -8.3747 -2.3683 C.2 1 noname -0.0222 28 C20 7.5767 -11.7143 -10.2759 C.3 1 noname 0.0713 29 C21 9.4727 -10.8148 -11.2454 C.3 1 noname 0.0713 30 C22 8.4112 -9.7479 -2.1780 C.2 1 noname -0.0033 31 O3 9.0105 -11.8911 -10.3921 O.3 1 noname -0.3721 32 C23 7.1696 -11.4422 -11.7347 C.3 1 noname -0.0229 33 C24 8.4335 -10.8346 -12.3805 C.3 1 noname -0.0229 34 N7 8.3913 -10.2526 -0.9368 N.3 1 noname -0.1342 35 C25 7.7263 -11.3886 -0.6861 C.2 1 noname 0.0391 36 O4 7.1245 -11.9775 -1.6099 O.2 1 noname -0.2744 37 N8 7.7064 -11.8933 0.5551 N.3 1 noname -0.0563 38 C26 7.0067 -13.0886 0.8190 C.3 1 noname 0.0154 39 C27 7.1422 -13.4423 2.3013 C.3 1 noname -0.0358 40 C28 7.9941 -14.1709 1.2601 C.3 1 noname -0.0358 41 H1 9.9106 2.4888 -6.5851 H 1 noname 0.0536 42 H2 10.7735 2.7860 -8.1132 H 1 noname 0.0536 43 H3 9.0039 2.5941 -8.1132 H 1 noname 0.0536 44 H4 10.9383 -1.3569 -7.3861 H 1 noname 0.0437 45 H5 9.6917 -1.5456 -5.9809 H 1 noname 0.0437 46 H6 6.9197 -1.3131 -8.2594 H 1 noname 0.0437 47 H7 8.0794 -2.4131 -9.2640 H 1 noname 0.0437 48 H8 10.5812 -3.5262 -8.0666 H 1 noname 0.0299 49 H9 10.6324 -3.6369 -6.1826 H 1 noname 0.0299 50 H10 7.1196 -2.7627 -6.4306 H 1 noname 0.0299 51 H11 6.7704 -3.8348 -7.9448 H 1 noname 0.0299 52 H12 8.6641 -4.3789 -6.0765 H 1 noname 0.0528 53 H13 8.4731 -6.5825 -10.8408 H 1 noname 0.0865 54 H14 8.2865 -10.7401 -5.4229 H 1 noname 0.0630 55 H15 8.6138 -6.7744 -3.8050 H 1 noname 0.0630 56 H16 7.3158 -10.8369 -8.3197 H 1 noname 0.0462 57 H17 6.3992 -9.9866 -9.7343 H 1 noname 0.0462 58 H18 9.1683 -8.6800 -11.1293 H 1 noname 0.0462 59 H19 10.3511 -9.4155 -9.8548 H 1 noname 0.0462 60 H20 8.2497 -11.6742 -3.1258 H 1 noname 0.0639 61 H21 8.5770 -7.7085 -1.5080 H 1 noname 0.0639 62 H22 7.0883 -12.5894 -9.8472 H 1 noname 0.0616 63 H23 10.4924 -10.9743 -11.5957 H 1 noname 0.0616 64 H24 6.9789 -12.4034 -12.2119 H 1 noname 0.0294 65 H25 6.3957 -10.6746 -11.7267 H 1 noname 0.0294 66 H26 8.2101 -9.8012 -12.6456 H 1 noname 0.0294 67 H27 8.7865 -11.5288 -13.1431 H 1 noname 0.0294 68 H28 8.8775 -9.7768 -0.1903 H 1 noname 0.1384 69 H29 8.2053 -11.3865 1.2723 H 1 noname 0.1326 70 H30 6.2045 -12.9827 0.0886 H 1 noname 0.0469 71 H31 7.6692 -12.7115 2.9147 H 1 noname 0.0283 72 H32 6.3204 -14.0190 2.7260 H 1 noname 0.0283 73 H33 7.6980 -15.1970 1.0423 H 1 noname 0.0283 74 H34 9.0468 -13.8896 1.2310 H 1 noname 0.0283 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 1 35 28 32 1 36 29 33 1 37 29 31 1 38 30 34 1 39 32 33 1 40 34 35 1 41 35 36 2 42 35 37 1 43 37 38 1 44 38 39 1 45 38 40 1 46 39 40 1 47 5 41 1 48 5 42 1 49 5 43 1 50 6 44 1 51 6 45 1 52 7 46 1 53 7 47 1 54 8 48 1 55 8 49 1 56 9 50 1 57 9 51 1 58 10 52 1 59 14 53 1 60 22 54 1 61 23 55 1 62 24 56 1 63 24 57 1 64 25 58 1 65 25 59 1 66 26 60 1 67 27 61 1 68 28 62 1 69 29 63 1 70 32 64 1 71 32 65 1 72 33 66 1 73 33 67 1 74 34 68 1 75 37 69 1 76 38 70 1 77 39 71 1 78 39 72 1 79 40 73 1 80 40 74 1 @SUBSTRUCTURE 1 noname 1