@MOLECULE 72941665 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 2.9522 4.3437 -0.6290 O.3 1 noname -0.2043 2 O2 -2.9916 -4.7870 1.5954 O.2 1 noname -0.3011 3 O3 4.9548 5.1076 0.0627 O.2 1 noname -0.2539 4 C1 -0.1332 2.2607 -0.4085 C.3 1 noname -0.0265 5 C2 1.3937 2.3778 -0.0169 C.3 1 noname 0.0013 6 C3 -0.5544 0.7521 -0.4570 C.3 1 noname -0.0156 7 C4 1.6284 3.9058 -0.2999 C.3 1 noname 0.0732 8 C5 -0.2757 3.1033 -1.6960 C.3 1 noname -0.0467 9 C6 -0.2282 0.0211 0.8195 C.2 1 noname -0.0686 10 C7 1.4964 1.8113 1.4398 C.3 1 noname -0.0265 11 C8 0.6940 4.2754 -1.4802 C.3 1 noname -0.0252 12 C9 -0.7735 -1.3709 1.0479 C.3 1 noname 0.0104 13 C10 -2.0034 0.4722 -0.9793 C.3 1 noname -0.0426 14 C11 0.7067 0.5700 1.6482 C.2 1 noname -0.0755 15 C12 2.4575 1.5409 -0.8268 C.3 1 noname -0.0566 16 C13 -2.1720 -1.0596 -1.1451 C.3 1 noname -0.0301 17 C14 -1.8703 -1.7718 0.0890 C.2 1 noname -0.0315 18 C15 -1.2961 -1.5675 2.5367 C.3 1 noname -0.0331 19 C16 0.3843 -2.4021 0.8039 C.3 1 noname -0.0520 20 C17 -2.3549 -2.6892 2.7840 C.3 1 noname 0.0113 21 C18 -2.7571 -2.7573 0.3480 C.2 1 noname 0.0239 22 C19 -2.7376 -3.5638 1.5515 C.2 1 noname 0.0939 23 C20 3.7998 4.7256 0.3499 C.2 1 noname 0.1410 24 C21 3.3673 4.6924 1.7440 C.3 1 noname 0.0337 25 C22 4.2759 3.7513 2.5375 C.3 1 noname -0.0439 26 C23 3.8228 3.7165 3.9984 C.3 1 noname -0.0528 27 C24 4.7314 2.7754 4.7920 C.3 1 noname -0.0535 28 C25 4.2782 2.7406 6.2529 C.3 1 noname -0.0561 29 C26 5.1868 1.7995 7.0464 C.3 1 noname -0.0654 30 H1 -0.7680 2.7737 0.3501 H 1 noname 0.0315 31 H2 0.0975 0.2627 -1.1882 H 1 noname 0.0352 32 H3 1.3162 4.5071 0.5557 H 1 noname 0.0615 33 H4 -1.2945 3.4836 -1.7704 H 1 noname 0.0271 34 H5 0.0513 2.5146 -2.5531 H 1 noname 0.0271 35 H6 1.1712 2.5722 2.1494 H 1 noname 0.0316 36 H7 2.5336 1.6466 1.7317 H 1 noname 0.0316 37 H8 0.1289 5.1730 -1.2290 H 1 noname 0.0293 38 H9 1.2509 4.4304 -2.4044 H 1 noname 0.0293 39 H10 -2.7287 0.8411 -0.2540 H 1 noname 0.0276 40 H11 -2.1926 0.9907 -1.9192 H 1 noname 0.0276 41 H12 0.8801 0.0813 2.4915 H 1 noname 0.0576 42 H13 3.4533 1.7376 -0.4297 H 1 noname 0.0237 43 H14 2.2320 0.4786 -0.7328 H 1 noname 0.0237 44 H15 2.4221 1.8282 -1.8777 H 1 noname 0.0237 45 H16 -3.1940 -1.2816 -1.4521 H 1 noname 0.0313 46 H17 -1.4336 -1.3491 -1.8928 H 1 noname 0.0313 47 H18 -1.6760 -0.6192 2.9166 H 1 noname 0.0283 48 H19 -0.4364 -1.7617 3.1779 H 1 noname 0.0283 49 H20 0.0101 -3.4132 0.9640 H 1 noname 0.0242 50 H21 0.7462 -2.3065 -0.2198 H 1 noname 0.0242 51 H22 1.2008 -2.2027 1.4980 H 1 noname 0.0242 52 H23 -3.2562 -2.2501 3.2119 H 1 noname 0.0350 53 H24 -2.0301 -3.3432 3.5933 H 1 noname 0.0350 54 H25 -3.4614 -2.9390 -0.3236 H 1 noname 0.0659 55 H26 2.3390 4.3350 1.7970 H 1 noname 0.0372 56 H27 3.4256 5.6955 2.1664 H 1 noname 0.0372 57 H28 4.2177 2.7482 2.1150 H 1 noname 0.0272 58 H29 5.3043 4.1088 2.4845 H 1 noname 0.0272 59 H30 2.7944 3.3591 4.0515 H 1 noname 0.0267 60 H31 3.8810 4.7196 4.4209 H 1 noname 0.0267 61 H32 4.6732 1.7723 4.3695 H 1 noname 0.0266 62 H33 5.7598 3.1329 4.7389 H 1 noname 0.0266 63 H34 3.2499 2.3832 6.3059 H 1 noname 0.0264 64 H35 4.3365 3.7437 6.6754 H 1 noname 0.0264 65 H36 4.8640 1.7748 8.0872 H 1 noname 0.0230 66 H37 5.1286 0.7964 6.6240 H 1 noname 0.0230 67 H38 6.2152 2.1570 6.9934 H 1 noname 0.0230 @BOND 1 7 1 1 2 1 23 1 3 2 22 2 4 3 23 2 5 4 5 1 6 4 6 1 7 4 8 1 8 4 30 1 9 5 7 1 10 5 10 1 11 5 15 1 12 6 9 1 13 6 13 1 14 6 31 1 15 7 11 1 16 7 32 1 17 8 11 1 18 8 33 1 19 8 34 1 20 9 12 1 21 9 14 2 22 10 14 1 23 10 35 1 24 10 36 1 25 11 37 1 26 11 38 1 27 12 17 1 28 12 18 1 29 12 19 1 30 13 16 1 31 13 39 1 32 13 40 1 33 14 41 1 34 15 42 1 35 15 43 1 36 15 44 1 37 16 17 1 38 16 45 1 39 16 46 1 40 17 21 2 41 18 20 1 42 18 47 1 43 18 48 1 44 19 49 1 45 19 50 1 46 19 51 1 47 20 22 1 48 20 52 1 49 20 53 1 50 21 22 1 51 21 54 1 52 23 24 1 53 24 25 1 54 24 55 1 55 24 56 1 56 25 26 1 57 25 57 1 58 25 58 1 59 26 27 1 60 26 59 1 61 26 60 1 62 27 28 1 63 27 61 1 64 27 62 1 65 28 29 1 66 28 63 1 67 28 64 1 68 29 65 1 69 29 66 1 70 29 67 1 @SUBSTRUCTURE 1 noname 1