@MOLECULE 118796497 81 81 1 SMALL USER_CHARGES @ATOM 1 N1 -2.0201 -1.1862 -0.1477 N.3 1 noname 0.0000 2 N2 4.3872 2.0173 -0.2405 N.3 1 noname 0.0000 3 C1 -0.5795 -1.4937 0.2801 C.3 1 noname 0.0000 4 C2 3.0958 1.9284 -1.0543 C.3 1 noname 0.0000 5 C3 0.2723 -0.2634 0.4614 C.2 1 noname 0.0000 6 C4 1.8940 1.4314 -0.3057 C.2 1 noname 0.0000 7 C5 1.2941 0.1482 -0.4604 C.2 1 noname 0.0000 8 C6 0.4594 1.8836 1.6511 C.2 1 noname 0.0000 9 C7 -0.0149 0.5668 1.5565 C.2 1 noname 0.0000 10 C8 1.3868 2.3152 0.6872 C.2 1 noname 0.0000 11 C9 -0.0609 2.8138 2.7021 C.3 1 noname 0.0000 12 C10 -1.1373 3.7732 2.1176 C.3 1 noname 0.0000 13 C11 -2.6968 -2.5292 -0.3875 C.3 1 noname 0.0000 14 C12 -2.0710 -0.3677 -1.4304 C.3 1 noname 0.0000 15 C13 -2.8243 -0.4591 0.9165 C.3 1 noname 0.0000 16 C14 5.5795 2.2904 -1.0630 C.3 1 noname 0.0000 17 C15 4.7590 0.7931 0.4942 C.3 1 noname 0.0000 18 C16 4.4639 3.0839 0.7666 C.3 1 noname 0.0000 19 C17 -1.6597 4.7581 3.1808 C.3 1 noname 0.0000 20 C18 -2.7224 5.7261 2.6453 C.3 1 noname 0.0000 21 C19 1.7116 -0.7414 -1.5707 C.3 1 noname 0.0000 22 C20 -3.1574 6.6425 3.7848 C.3 1 noname 0.0000 23 C21 -4.2087 7.5811 3.2069 C.3 1 noname 0.0000 24 C22 -4.6739 8.5179 4.3150 C.3 1 noname 0.0000 25 C23 -5.7290 9.4643 3.7466 C.3 1 noname 0.0000 26 C24 -6.1968 10.4049 4.8569 C.3 1 noname 0.0000 27 C25 -7.2548 11.3586 4.2994 C.3 1 noname 0.0000 28 C26 -7.7272 12.3031 5.4066 C.3 1 noname 0.0000 29 C27 -8.7856 13.2568 4.8481 C.3 1 noname 0.0000 30 H1 -0.5262 -2.0832 1.2131 H 1 noname 0.0000 31 H2 -0.1574 -2.1766 -0.4641 H 1 noname 0.0000 32 H3 2.8230 2.8812 -1.5312 H 1 noname 0.0000 33 H4 3.2706 1.2733 -1.9098 H 1 noname 0.0000 34 H5 -0.6184 0.2131 2.3040 H 1 noname 0.0000 35 H6 1.7100 3.2838 0.7172 H 1 noname 0.0000 36 H7 -0.5053 2.2770 3.5529 H 1 noname 0.0000 37 H8 0.7617 3.3940 3.1145 H 1 noname 0.0000 38 H9 -1.9785 3.1967 1.7289 H 1 noname 0.0000 39 H10 -0.7132 4.3488 1.2906 H 1 noname 0.0000 40 H11 -3.0957 -0.1587 -1.7505 H 1 noname 0.0000 41 H12 -1.5808 -0.8663 -2.2653 H 1 noname 0.0000 42 H13 -1.5836 0.6062 -1.3275 H 1 noname 0.0000 43 H14 -3.7460 -2.4260 -0.6492 H 1 noname 0.0000 44 H15 -2.6367 -3.1587 0.4980 H 1 noname 0.0000 45 H16 -2.2247 -3.0811 -1.2017 H 1 noname 0.0000 46 H17 -3.9018 -0.4874 0.7408 H 1 noname 0.0000 47 H18 -2.6700 -0.9117 1.8966 H 1 noname 0.0000 48 H19 -2.5671 0.5984 1.0028 H 1 noname 0.0000 49 H20 6.4595 2.3404 -0.4217 H 1 noname 0.0000 50 H21 5.6885 0.9635 1.0374 H 1 noname 0.0000 51 H22 3.9678 0.5379 1.1992 H 1 noname 0.0000 52 H23 4.8954 -0.0267 -0.2111 H 1 noname 0.0000 53 H24 5.4533 3.2408 -1.5815 H 1 noname 0.0000 54 H25 5.7074 1.4920 -1.7939 H 1 noname 0.0000 55 H26 5.4283 3.0374 1.2724 H 1 noname 0.0000 56 H27 3.6645 2.9532 1.4960 H 1 noname 0.0000 57 H28 4.3559 4.0527 0.2788 H 1 noname 0.0000 58 H29 -2.0681 4.2001 4.0235 H 1 noname 0.0000 59 H30 -0.8314 5.3451 3.5776 H 1 noname 0.0000 60 H31 -3.5818 5.1599 2.2863 H 1 noname 0.0000 61 H32 -2.3443 6.3139 1.8089 H 1 noname 0.0000 62 H33 -3.6016 6.0458 4.5815 H 1 noname 0.0000 63 H34 -2.3266 7.2209 4.1889 H 1 noname 0.0000 64 H35 1.5331 -0.2422 -2.5231 H 1 noname 0.0000 65 H36 1.1358 -1.6661 -1.5317 H 1 noname 0.0000 66 H37 2.7730 -0.9700 -1.4737 H 1 noname 0.0000 67 H38 -5.0557 6.9987 2.8441 H 1 noname 0.0000 68 H39 -3.8080 8.1766 2.3866 H 1 noname 0.0000 69 H40 -5.1088 7.9337 5.1259 H 1 noname 0.0000 70 H41 -3.8467 9.1047 4.7143 H 1 noname 0.0000 71 H42 -6.5766 8.8853 3.3798 H 1 noname 0.0000 72 H43 -5.3311 10.0548 2.9214 H 1 noname 0.0000 73 H44 -6.6268 9.8210 5.6707 H 1 noname 0.0000 74 H45 -5.3673 10.9887 5.2559 H 1 noname 0.0000 75 H46 -8.1023 10.7833 3.9265 H 1 noname 0.0000 76 H47 -6.8568 11.9490 3.4741 H 1 noname 0.0000 77 H48 -8.1567 11.7210 6.2220 H 1 noname 0.0000 78 H49 -6.8797 12.8786 5.7790 H 1 noname 0.0000 79 H50 -9.1215 13.9293 5.6374 H 1 noname 0.0000 80 H51 -9.6331 12.6813 4.4759 H 1 noname 0.0000 81 H52 -8.3559 13.8393 4.0330 H 1 noname 0.0000 @BOND 1 1 3 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 4 1 6 2 16 1 7 2 17 1 8 2 18 1 9 3 5 1 10 3 30 1 11 3 31 1 12 4 6 1 13 4 32 1 14 4 33 1 15 5 7 2 16 5 9 1 17 6 7 1 18 6 10 2 19 7 21 1 20 8 9 2 21 8 10 1 22 8 11 1 23 9 34 1 24 10 35 1 25 11 12 1 26 11 36 1 27 11 37 1 28 12 19 1 29 12 38 1 30 12 39 1 31 13 43 1 32 13 44 1 33 13 45 1 34 14 40 1 35 14 41 1 36 14 42 1 37 15 46 1 38 15 47 1 39 15 48 1 40 16 49 1 41 16 53 1 42 16 54 1 43 17 50 1 44 17 51 1 45 17 52 1 46 18 55 1 47 18 56 1 48 18 57 1 49 19 20 1 50 19 58 1 51 19 59 1 52 20 22 1 53 20 60 1 54 20 61 1 55 21 64 1 56 21 65 1 57 21 66 1 58 22 23 1 59 22 62 1 60 22 63 1 61 23 24 1 62 23 67 1 63 23 68 1 64 24 25 1 65 24 69 1 66 24 70 1 67 25 26 1 68 25 71 1 69 25 72 1 70 26 27 1 71 26 73 1 72 26 74 1 73 27 28 1 74 27 75 1 75 27 76 1 76 28 29 1 77 28 77 1 78 28 78 1 79 29 79 1 80 29 80 1 81 29 81 1 @SUBSTRUCTURE 1 noname 1