@MOLECULE 60128810 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 1.2460 3.6395 2.4006 O.2 1 noname -0.2881 2 O2 1.7017 4.7495 -3.2011 O.3 1 noname -0.2138 3 O3 1.4639 5.6133 -1.1348 O.2 1 noname -0.2493 4 O4 4.5613 1.8958 3.3976 O.2 1 noname -0.2821 5 O5 3.3488 6.2647 4.8330 O.2 1 noname -0.2800 6 N1 0.6661 3.2235 0.1207 N.3 1 noname -0.0528 7 N2 4.0249 3.9101 2.1350 N.3 1 noname -0.0397 8 N3 3.6525 3.8629 4.4887 N.3 1 noname 0.0898 9 C1 -1.4319 2.8581 -0.9459 C.3 1 noname -0.0232 10 C2 -0.6526 2.6064 0.3947 C.3 1 noname 0.0209 11 C3 -0.3409 2.8536 -2.0271 C.3 1 noname -0.0231 12 C4 0.9744 3.2481 -1.3296 C.3 1 noname 0.1034 13 C5 -2.2461 4.1924 -1.0471 C.3 1 noname -0.0488 14 C6 -1.4176 3.1718 1.6409 C.3 1 noname -0.0367 15 C7 -1.8792 5.2384 0.0443 C.3 1 noname -0.0529 16 C8 -1.8198 4.6682 1.4919 C.3 1 noname -0.0518 17 C9 1.6638 3.4293 1.2414 C.2 1 noname 0.0555 18 C10 3.1817 3.3853 0.9847 C.3 1 noname 0.0902 19 C11 1.3994 4.6206 -1.8917 C.2 1 noname 0.1441 20 C12 3.8191 5.3107 2.5869 C.3 1 noname 0.0934 21 C13 2.5604 3.3152 5.3744 C.3 1 noname 0.0263 22 C14 4.1347 3.0698 3.3498 C.2 1 noname 0.0140 23 C15 1.1391 3.1933 4.7174 C.3 1 noname -0.0365 24 C16 3.0754 2.0850 6.2398 C.3 1 noname -0.0365 25 C17 3.5726 5.2851 4.0895 C.2 1 noname 0.0997 26 C18 3.5691 1.9672 0.5037 C.3 1 noname -0.0405 27 C19 5.0588 6.1923 2.3117 C.3 1 noname -0.0287 28 C20 2.0790 0.8875 6.4362 C.3 1 noname -0.0518 29 C21 0.7989 1.7634 4.2437 C.3 1 noname -0.0518 30 C22 1.0831 0.6217 5.2694 C.3 1 noname -0.0532 31 C23 5.3482 6.2107 0.8095 C.3 1 noname -0.0542 32 C24 6.5752 7.0832 0.5371 C.3 1 noname -0.0653 33 H1 -2.1192 2.0349 -1.1546 H 1 noname 0.0319 34 H2 -0.5279 1.5263 0.5500 H 1 noname 0.0475 35 H3 -0.5831 3.5928 -2.7907 H 1 noname 0.0291 36 H4 -0.2391 1.8401 -2.4152 H 1 noname 0.0291 37 H5 1.7179 2.4993 -1.6092 H 1 noname 0.0580 38 H6 -3.3124 3.9722 -0.9954 H 1 noname 0.0270 39 H7 -2.1106 4.6308 -2.0358 H 1 noname 0.0270 40 H8 -2.3095 2.5722 1.8224 H 1 noname 0.0283 41 H9 -0.8134 3.0383 2.5382 H 1 noname 0.0283 42 H10 -2.5886 6.0652 0.0083 H 1 noname 0.0267 43 H11 -0.8684 5.5733 -0.1884 H 1 noname 0.0267 44 H12 -2.7746 4.8391 1.9892 H 1 noname 0.0267 45 H13 -1.0773 5.2756 2.0095 H 1 noname 0.0267 46 H14 3.4126 4.0535 0.1513 H 1 noname 0.0566 47 H15 2.9346 5.7960 2.1427 H 1 noname 0.0569 48 H16 2.3891 4.1188 6.0906 H 1 noname 0.0477 49 H17 0.3817 3.5317 5.4245 H 1 noname 0.0283 50 H18 3.4117 2.4413 7.2136 H 1 noname 0.0283 51 H19 3.9556 1.7142 5.7146 H 1 noname 0.0283 52 H20 1.0580 3.8882 3.8815 H 1 noname 0.0283 53 H21 2.9173 1.6718 -0.3185 H 1 noname 0.0251 54 H22 3.4583 1.2614 1.3268 H 1 noname 0.0251 55 H23 4.6047 1.9692 0.1636 H 1 noname 0.0251 56 H24 4.8662 7.2080 2.6572 H 1 noname 0.0287 57 H25 5.9193 5.7850 2.8426 H 1 noname 0.0287 58 H26 1.5235 1.0255 7.3638 H 1 noname 0.0267 59 H27 2.6543 -0.0201 6.6191 H 1 noname 0.0267 60 H28 -0.2454 1.7220 3.9341 H 1 noname 0.0267 61 H29 1.4626 1.5700 3.4010 H 1 noname 0.0267 62 H30 0.1402 0.2532 5.6734 H 1 noname 0.0266 63 H31 1.4951 -0.1885 4.6678 H 1 noname 0.0266 64 H32 1.5444 5.6017 -3.6588 H 1 noname 0.2213 65 H33 4.4877 6.6180 0.2787 H 1 noname 0.0264 66 H34 5.5408 5.1950 0.4641 H 1 noname 0.0264 67 H35 6.7813 7.0964 -0.5331 H 1 noname 0.0230 68 H36 6.3826 8.0990 0.8825 H 1 noname 0.0230 69 H37 7.4357 6.6760 1.0679 H 1 noname 0.0230 @BOND 1 1 17 2 2 2 19 1 3 2 64 1 4 3 19 2 5 4 22 2 6 5 25 2 7 6 10 1 8 6 12 1 9 6 17 1 10 7 18 1 11 7 20 1 12 7 22 1 13 8 21 1 14 8 22 1 15 8 25 1 16 9 10 1 17 9 11 1 18 9 13 1 19 9 33 1 20 10 14 1 21 10 34 1 22 11 12 1 23 11 35 1 24 11 36 1 25 12 19 1 26 12 37 1 27 13 15 1 28 13 38 1 29 13 39 1 30 14 16 1 31 14 40 1 32 14 41 1 33 15 16 1 34 15 42 1 35 15 43 1 36 16 44 1 37 16 45 1 38 17 18 1 39 18 26 1 40 18 46 1 41 20 25 1 42 20 27 1 43 20 47 1 44 21 23 1 45 21 24 1 46 21 48 1 47 23 29 1 48 23 49 1 49 23 52 1 50 24 28 1 51 24 50 1 52 24 51 1 53 26 53 1 54 26 54 1 55 26 55 1 56 27 31 1 57 27 56 1 58 27 57 1 59 28 30 1 60 28 58 1 61 28 59 1 62 29 30 1 63 29 60 1 64 29 61 1 65 30 62 1 66 30 63 1 67 31 32 1 68 31 65 1 69 31 66 1 70 32 67 1 71 32 68 1 72 32 69 1 @SUBSTRUCTURE 1 noname 1