@MOLECULE 72710640 77 82 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3201 6.1878 -5.9388 O.3 1 noname -0.2054 2 O2 -2.2750 5.8434 -7.9493 O.2 1 noname -0.2551 3 N1 1.1749 4.2079 4.5585 N.3 1 noname -0.2965 4 C1 0.8141 6.5648 2.3321 C.3 1 noname -0.0247 5 C2 1.9378 5.5800 2.8065 C.3 1 noname -0.0159 6 C3 0.0487 5.5281 1.4174 C.3 1 noname -0.0307 7 C4 1.2006 4.2371 3.0902 C.3 1 noname 0.0139 8 C5 -0.9286 6.3161 0.4349 C.3 1 noname -0.0308 9 C6 -0.2041 4.3317 2.3874 C.3 1 noname -0.0335 10 C7 2.7793 6.0019 4.0507 C.3 1 noname -0.0237 11 C8 0.0397 7.1855 -0.5219 C.3 1 noname -0.0288 12 C9 1.4312 7.8072 1.6100 C.3 1 noname -0.0469 13 C10 2.2721 5.0307 5.1563 C.3 1 noname 0.0128 14 C11 0.5910 8.3448 0.4064 C.3 1 noname -0.0488 15 C12 -0.4110 7.4051 -2.0660 C.3 1 noname -0.0083 16 C13 -0.0748 7.2163 3.4675 C.3 1 noname -0.0590 17 C14 -1.8916 5.3812 -0.3214 C.3 1 noname -0.0313 18 C15 1.6324 5.6933 6.4131 C.3 1 noname -0.0369 19 C16 0.9072 2.9266 5.2675 C.3 1 noname 0.0014 20 C17 4.3145 5.9727 3.7988 C.3 1 noname -0.0607 21 C18 -1.7123 6.7513 -2.3535 C.2 1 noname -0.0719 22 C19 0.8677 3.1535 6.8082 C.3 1 noname -0.0313 23 C20 0.6776 6.9570 -3.1411 C.3 1 noname -0.0413 24 C21 0.9500 4.6305 7.3335 C.3 1 noname -0.0480 25 C22 -2.3762 5.8933 -1.5724 C.2 1 noname -0.0777 26 C23 -0.5415 8.9158 -2.3615 C.3 1 noname -0.0556 27 C24 -2.2283 6.6546 -3.7305 C.3 1 noname -0.0043 28 C25 0.2868 5.8235 -4.1549 C.3 1 noname -0.0249 29 C26 -1.2094 5.8269 -4.5699 C.3 1 noname 0.0710 30 C27 2.0177 2.3536 7.4395 C.3 1 noname -0.0613 31 C28 -2.1776 5.5257 -6.7443 C.2 1 noname 0.1393 32 C29 -2.9911 4.4385 -6.2079 C.3 1 noname 0.0220 33 H1 2.5976 5.3779 1.9453 H 1 noname 0.0327 34 H2 0.7062 4.9907 0.7073 H 1 noname 0.0312 35 H3 1.7646 3.3936 2.6727 H 1 noname 0.0470 36 H4 -1.6056 6.9308 1.0656 H 1 noname 0.0312 37 H5 -0.9594 4.6124 3.1214 H 1 noname 0.0286 38 H6 -0.5134 3.4134 1.8883 H 1 noname 0.0286 39 H7 2.5728 7.0432 4.3108 H 1 noname 0.0319 40 H8 0.9668 6.6203 -0.6654 H 1 noname 0.0314 41 H9 1.5845 8.6085 2.3329 H 1 noname 0.0272 42 H10 2.3774 7.4689 1.1877 H 1 noname 0.0272 43 H11 3.1073 4.4080 5.5109 H 1 noname 0.0470 44 H12 -0.2432 8.9375 0.7816 H 1 noname 0.0270 45 H13 1.2365 9.0077 -0.1696 H 1 noname 0.0270 46 H14 -0.8148 7.8767 3.0156 H 1 noname 0.0236 47 H15 -0.5824 6.4306 4.0272 H 1 noname 0.0236 48 H16 0.5607 7.7902 4.1420 H 1 noname 0.0236 49 H17 -2.7362 5.1328 0.3212 H 1 noname 0.0313 50 H18 -1.4047 4.4337 -0.5522 H 1 noname 0.0313 51 H19 0.8931 6.4300 6.0987 H 1 noname 0.0283 52 H20 2.3791 6.2594 6.9698 H 1 noname 0.0283 53 H21 -0.0482 2.5204 4.9355 H 1 noname 0.0433 54 H22 1.6732 2.1871 5.0342 H 1 noname 0.0433 55 H23 4.8373 6.2772 4.7055 H 1 noname 0.0234 56 H24 4.6188 4.9623 3.5259 H 1 noname 0.0234 57 H25 4.5629 6.6583 2.9886 H 1 noname 0.0234 58 H26 -0.0708 2.7268 7.1579 H 1 noname 0.0313 59 H27 1.0270 7.8312 -3.6906 H 1 noname 0.0276 60 H28 1.5705 6.6367 -2.6042 H 1 noname 0.0276 61 H29 -0.0472 4.9745 7.6083 H 1 noname 0.0270 62 H30 1.5251 4.5683 8.2573 H 1 noname 0.0270 63 H31 -3.2669 5.5887 -1.8788 H 1 noname 0.0575 64 H32 -0.8441 9.0583 -3.3989 H 1 noname 0.0239 65 H33 -1.2912 9.3517 -1.7011 H 1 noname 0.0239 66 H34 0.4187 9.4033 -2.1929 H 1 noname 0.0239 67 H35 -3.1916 6.1447 -3.7226 H 1 noname 0.0339 68 H36 -2.2421 7.6550 -4.1632 H 1 noname 0.0339 69 H37 0.5441 4.8527 -3.7313 H 1 noname 0.0293 70 H38 0.9118 5.8991 -5.0446 H 1 noname 0.0293 71 H39 -1.5104 4.7813 -4.5046 H 1 noname 0.0613 72 H40 2.0101 2.4974 8.5200 H 1 noname 0.0234 73 H41 1.8912 1.2949 7.2130 H 1 noname 0.0234 74 H42 2.9678 2.7010 7.0335 H 1 noname 0.0234 75 H43 -4.0469 4.6793 -6.3322 H 1 noname 0.0336 76 H44 -2.7634 3.5163 -6.7426 H 1 noname 0.0336 77 H45 -2.7705 4.3081 -5.1485 H 1 noname 0.0336 @BOND 1 29 1 1 2 1 31 1 3 2 31 2 4 3 7 1 5 3 13 1 6 3 19 1 7 4 5 1 8 4 6 1 9 4 12 1 10 4 16 1 11 5 7 1 12 5 10 1 13 5 33 1 14 6 8 1 15 6 9 1 16 6 34 1 17 7 9 1 18 7 35 1 19 8 11 1 20 8 17 1 21 8 36 1 22 9 37 1 23 9 38 1 24 10 13 1 25 10 20 1 26 10 39 1 27 11 14 1 28 11 15 1 29 11 40 1 30 12 14 1 31 12 41 1 32 12 42 1 33 13 18 1 34 13 43 1 35 14 44 1 36 14 45 1 37 15 21 1 38 15 23 1 39 15 26 1 40 16 46 1 41 16 47 1 42 16 48 1 43 17 25 1 44 17 49 1 45 17 50 1 46 18 24 1 47 18 51 1 48 18 52 1 49 19 22 1 50 19 53 1 51 19 54 1 52 20 55 1 53 20 56 1 54 20 57 1 55 21 25 2 56 21 27 1 57 22 24 1 58 22 30 1 59 22 58 1 60 23 28 1 61 23 59 1 62 23 60 1 63 24 61 1 64 24 62 1 65 25 63 1 66 26 64 1 67 26 65 1 68 26 66 1 69 27 29 1 70 27 67 1 71 27 68 1 72 28 29 1 73 28 69 1 74 28 70 1 75 29 71 1 76 30 72 1 77 30 73 1 78 30 74 1 79 31 32 1 80 32 75 1 81 32 76 1 82 32 77 1 @SUBSTRUCTURE 1 noname 1