@MOLECULE 50316280 76 81 1 SMALL USER_CHARGES @ATOM 1 F1 15.0598 -5.7936 3.0920 F 1 noname -0.2495 2 C1 14.3124 -6.5742 2.2483 C.3 1 noname 0.1024 3 C2 12.9013 -5.9942 2.1328 C.3 1 noname 0.0325 4 N1 12.1328 -6.7971 1.2652 N.3 1 noname -0.0567 5 C3 10.8560 -6.4783 1.0124 C.2 1 noname 0.0389 6 O1 10.1746 -7.1901 0.2432 O.2 1 noname -0.2745 7 N2 10.3097 -5.3966 1.5842 N.3 1 noname -0.1342 8 C4 9.0329 -5.0779 1.3315 C.2 1 noname -0.0033 9 C5 8.1107 -6.1337 1.0352 C.2 1 noname -0.0222 10 C6 8.6528 -3.6974 1.3700 C.2 1 noname -0.0222 11 C7 6.7527 -5.7894 0.7625 C.2 1 noname -0.0118 12 C8 7.2986 -3.3728 1.0963 C.2 1 noname -0.0118 13 C9 6.3328 -4.4101 0.7846 C.2 1 noname -0.0184 14 C10 4.9783 -4.0626 0.5117 C.2 1 noname 0.0746 15 N3 4.6288 -2.7415 0.5059 N.2 1 noname -0.2583 16 N4 3.9819 -4.9697 0.2814 N.2 1 noname -0.2427 17 C11 3.3732 -2.2752 0.3271 C.2 1 noname 0.0576 18 C12 2.7041 -4.5572 0.0826 C.2 1 noname 0.1132 19 N5 3.1861 -0.9495 0.4737 N.3 1 noname -0.0868 20 C13 2.3601 -3.2188 0.1087 C.2 1 noname -0.0167 21 N6 1.5631 -5.2160 -0.1314 N.3 1 noname 0.0477 22 C14 3.2042 -0.0963 -0.6944 C.3 1 noname 0.0281 23 C15 3.1890 -0.4698 1.8334 C.3 1 noname 0.0281 24 C16 0.9909 -3.1007 -0.0556 C.2 1 noname 0.0335 25 N7 0.5774 -4.3807 -0.1854 N.2 1 noname -0.2883 26 C17 1.5204 -6.6239 -0.3617 C.3 1 noname -0.0043 27 C18 3.9739 1.2297 -0.3969 C.3 1 noname 0.0599 28 C19 4.4788 0.3927 1.9661 C.3 1 noname 0.0599 29 C20 1.5996 -7.4446 0.9863 C.3 1 noname -0.0195 30 C21 0.3826 -7.0091 -1.3780 C.3 1 noname -0.0195 31 O2 4.8440 1.1796 0.7801 O.3 1 noname -0.3786 32 C22 0.5789 -8.6268 1.1226 C.3 1 noname 0.0004 33 C23 -0.9294 -7.4145 -0.6452 C.3 1 noname 0.0004 34 N8 -0.7495 -8.4213 0.4528 N.3 1 noname -0.2988 35 C24 -1.7823 -8.2244 1.4686 C.3 1 noname 0.0234 36 C25 -1.8484 -9.4014 2.3299 C.2 1 noname -0.0487 37 C26 -2.7626 -9.4466 3.3761 C.2 1 noname -0.0531 38 C27 -0.9972 -10.4768 2.1038 C.2 1 noname -0.0531 39 C28 -2.8256 -10.5672 4.1960 C.2 1 noname -0.0595 40 C29 -1.0602 -11.5974 2.9238 C.2 1 noname -0.0595 41 C30 -1.9744 -11.6426 3.9699 C.2 1 noname -0.0613 42 H1 14.8044 -6.4886 1.2794 H 1 noname 0.0637 43 H2 14.2512 -7.5427 2.7448 H 1 noname 0.0637 44 H3 12.4188 -6.0780 3.1066 H 1 noname 0.0460 45 H4 12.9720 -5.0239 1.6412 H 1 noname 0.0460 46 H5 12.5057 -7.6201 0.8139 H 1 noname 0.1324 47 H6 10.8602 -4.8215 2.2058 H 1 noname 0.1384 48 H7 8.4346 -7.1743 1.0176 H 1 noname 0.0639 49 H8 9.3751 -2.9146 1.6016 H 1 noname 0.0639 50 H9 6.0364 -6.5795 0.5374 H 1 noname 0.0630 51 H10 6.9996 -2.3250 1.1255 H 1 noname 0.0630 52 H11 3.7703 -0.6506 -1.4430 H 1 noname 0.0459 53 H12 2.1602 0.1572 -0.8780 H 1 noname 0.0459 54 H13 2.3196 0.1802 1.9323 H 1 noname 0.0459 55 H14 3.2871 -1.3493 2.4698 H 1 noname 0.0459 56 H15 0.3760 -2.2010 -0.0777 H 1 noname 0.0865 57 H16 2.4600 -6.8107 -0.8815 H 1 noname 0.0528 58 H17 4.6558 1.3943 -1.2312 H 1 noname 0.0580 59 H18 3.2251 1.9818 -0.1486 H 1 noname 0.0580 60 H19 4.2752 1.1407 2.7323 H 1 noname 0.0580 61 H20 5.3074 -0.3043 2.0913 H 1 noname 0.0580 62 H21 2.5837 -7.9133 0.9866 H 1 noname 0.0299 63 H22 1.3309 -6.7408 1.7741 H 1 noname 0.0299 64 H23 0.1487 -6.1041 -1.9386 H 1 noname 0.0299 65 H24 0.7246 -7.9017 -1.9019 H 1 noname 0.0299 66 H25 1.0214 -9.4744 0.5994 H 1 noname 0.0431 67 H26 0.3416 -8.7048 2.1836 H 1 noname 0.0431 68 H27 -1.2921 -6.5161 -0.1456 H 1 noname 0.0431 69 H28 -1.5526 -7.9154 -1.3861 H 1 noname 0.0431 70 H29 -1.4541 -7.3948 2.0949 H 1 noname 0.0481 71 H30 -2.7350 -8.1663 0.9423 H 1 noname 0.0481 72 H31 -3.4301 -8.6033 3.5534 H 1 noname 0.0626 73 H32 -0.2804 -10.4414 1.2835 H 1 noname 0.0626 74 H33 -3.5424 -10.6027 5.0164 H 1 noname 0.0622 75 H34 -0.3927 -12.4407 2.7465 H 1 noname 0.0622 76 H35 -2.0238 -12.5214 4.6129 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 2 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 21 1 22 18 20 1 23 19 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 25 2 31 26 29 1 32 26 30 1 33 27 31 1 34 28 31 1 35 29 32 1 36 30 33 1 37 32 34 1 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 2 42 1 48 2 43 1 49 3 44 1 50 3 45 1 51 4 46 1 52 7 47 1 53 9 48 1 54 10 49 1 55 11 50 1 56 12 51 1 57 22 52 1 58 22 53 1 59 23 54 1 60 23 55 1 61 24 56 1 62 26 57 1 63 27 58 1 64 27 59 1 65 28 60 1 66 28 61 1 67 29 62 1 68 29 63 1 69 30 64 1 70 30 65 1 71 32 66 1 72 32 67 1 73 33 68 1 74 33 69 1 75 35 70 1 76 35 71 1 77 37 72 1 78 38 73 1 79 39 74 1 80 40 75 1 81 41 76 1 @SUBSTRUCTURE 1 noname 1