@MOLECULE 117587581 76 79 1 SMALL USER_CHARGES @ATOM 1 F1 0.0387 1.1330 3.7787 F 1 noname -0.2392 2 F2 -0.9619 3.0444 -0.7548 F 1 noname -0.2424 3 O1 3.6455 1.3246 5.0296 O.3 1 noname -0.1959 4 O2 0.8107 -1.9772 1.9185 O.3 1 noname -0.3896 5 O3 5.2246 -0.9223 5.0490 O.2 1 noname -0.2773 6 O4 7.6729 -0.9591 3.6121 O.3 1 noname -0.2023 7 O5 3.1636 2.1350 7.0331 O.2 1 noname -0.2531 8 O6 -5.1873 1.9420 1.3590 O.2 1 noname -0.3030 9 O7 9.7410 -1.7652 3.1064 O.2 1 noname -0.2548 10 C1 3.1443 0.0565 2.9287 C.3 1 noname 0.0105 11 C2 2.4013 1.2635 2.2764 C.3 1 noname -0.0261 12 C3 1.1273 0.9227 1.4460 C.3 1 noname 0.0032 13 C4 0.0391 0.3866 2.5174 C.3 1 noname 0.1521 14 C5 4.2427 0.8785 3.7712 C.3 1 noname 0.1465 15 C6 3.5094 2.1035 1.6431 C.3 1 noname -0.0436 16 C7 2.0914 -0.8475 3.6935 C.3 1 noname -0.0149 17 C8 4.5624 2.1305 2.7894 C.3 1 noname -0.0062 18 C9 0.6881 -1.0060 2.9783 C.3 1 noname 0.0902 19 C10 -1.4839 0.3604 1.8963 C.3 1 noname 0.0470 20 C11 0.6105 2.1771 0.6975 C.3 1 noname -0.0114 21 C12 3.7829 -0.8994 1.8377 C.3 1 noname -0.0560 22 C13 -0.6901 1.8749 -0.0635 C.3 1 noname 0.1230 23 C14 -1.7468 1.4319 0.8551 C.2 1 noname -0.0050 24 C15 5.3753 -0.0431 4.1654 C.2 1 noname 0.1757 25 C16 4.5410 3.6168 3.2588 C.3 1 noname -0.0593 26 C17 -1.8799 -1.0093 1.2378 C.3 1 noname -0.0490 27 C18 -2.4727 0.5153 3.0114 C.2 1 noname -0.0375 28 C19 -2.9857 1.9826 0.7435 C.2 1 noname 0.0334 29 C20 6.6698 0.0493 3.4774 C.3 1 noname 0.1179 30 C21 -3.6572 1.1390 2.8665 C.2 1 noname 0.0176 31 C22 4.0516 2.0258 6.1681 C.2 1 noname 0.1442 32 C23 -3.9910 1.6909 1.6434 C.2 1 noname 0.0668 33 C24 5.2880 2.8381 6.4091 C.3 1 noname 0.0337 34 C25 6.6720 2.1610 6.2945 C.3 1 noname -0.0442 35 C26 8.8878 -0.8688 2.9397 C.2 1 noname 0.1405 36 C27 7.7986 3.2146 6.3777 C.3 1 noname -0.0556 37 C28 9.3146 0.2012 2.0073 C.3 1 noname 0.0220 38 C29 9.1797 2.5760 6.2850 C.3 1 noname -0.0654 39 H1 2.0479 1.9335 3.0745 H 1 noname 0.0313 40 H2 1.3789 0.1888 0.6582 H 1 noname 0.0341 41 H3 3.0891 3.0604 1.3198 H 1 noname 0.0273 42 H4 3.9354 1.6845 0.7394 H 1 noname 0.0273 43 H5 1.9300 -0.4539 4.6960 H 1 noname 0.0301 44 H6 2.5171 -1.8490 3.8491 H 1 noname 0.0301 45 H7 5.5529 2.0317 2.3391 H 1 noname 0.0334 46 H8 0.0256 -1.4822 3.6999 H 1 noname 0.0634 47 H9 0.4375 2.9943 1.4099 H 1 noname 0.0303 48 H10 1.3630 2.5034 -0.0337 H 1 noname 0.0303 49 H11 4.2791 -1.7474 2.3031 H 1 noname 0.0237 50 H12 3.0444 -1.3145 1.1653 H 1 noname 0.0237 51 H13 4.5168 -0.4212 1.2029 H 1 noname 0.0237 52 H14 -0.5251 1.0942 -0.8131 H 1 noname 0.0709 53 H15 4.7007 4.2675 2.4027 H 1 noname 0.0234 54 H16 3.5761 3.8722 3.7280 H 1 noname 0.0234 55 H17 5.4277 3.8595 3.8245 H 1 noname 0.0234 56 H18 -2.9177 -1.0026 0.8781 H 1 noname 0.0244 57 H19 -1.8029 -1.8263 1.9637 H 1 noname 0.0244 58 H20 -1.2288 -1.2275 0.3888 H 1 noname 0.0244 59 H21 -2.2710 0.1336 3.9103 H 1 noname 0.0587 60 H22 1.2613 -2.7669 2.3055 H 1 noname 0.2105 61 H23 -3.1927 2.6321 0.0207 H 1 noname 0.0664 62 H24 6.4569 0.0696 2.4086 H 1 noname 0.0657 63 H25 7.1225 0.9841 3.8109 H 1 noname 0.0657 64 H26 -4.2927 1.2178 3.6294 H 1 noname 0.0660 65 H27 5.2146 3.3771 7.3634 H 1 noname 0.0372 66 H28 5.2337 3.6562 5.7542 H 1 noname 0.0372 67 H29 6.7397 1.6310 5.3444 H 1 noname 0.0272 68 H30 6.7962 1.3974 7.0623 H 1 noname 0.0272 69 H31 7.6785 3.9393 5.5724 H 1 noname 0.0264 70 H32 7.7187 3.7361 7.3316 H 1 noname 0.0264 71 H33 8.6254 0.2445 1.1639 H 1 noname 0.0336 72 H34 9.3123 1.1589 2.5278 H 1 noname 0.0336 73 H35 10.3199 -0.0127 1.6444 H 1 noname 0.0336 74 H36 9.9434 3.3512 6.3476 H 1 noname 0.0230 75 H37 9.2735 2.0494 5.3353 H 1 noname 0.0230 76 H38 9.3098 1.8707 7.1059 H 1 noname 0.0230 @BOND 1 13 1 1 2 22 2 1 3 14 3 1 4 3 31 1 5 18 4 1 6 4 60 1 7 5 24 2 8 6 29 1 9 6 35 1 10 7 31 2 11 8 32 2 12 9 35 2 13 10 11 1 14 10 14 1 15 10 16 1 16 10 21 1 17 11 12 1 18 11 15 1 19 11 39 1 20 12 13 1 21 12 20 1 22 12 40 1 23 13 18 1 24 13 19 1 25 14 17 1 26 14 24 1 27 15 17 1 28 15 41 1 29 15 42 1 30 16 18 1 31 16 43 1 32 16 44 1 33 17 25 1 34 17 45 1 35 18 46 1 36 19 23 1 37 19 26 1 38 19 27 1 39 20 22 1 40 20 47 1 41 20 48 1 42 21 49 1 43 21 50 1 44 21 51 1 45 22 23 1 46 22 52 1 47 23 28 2 48 24 29 1 49 25 53 1 50 25 54 1 51 25 55 1 52 26 56 1 53 26 57 1 54 26 58 1 55 27 30 2 56 27 59 1 57 28 32 1 58 28 61 1 59 29 62 1 60 29 63 1 61 30 32 1 62 30 64 1 63 31 33 1 64 33 34 1 65 33 65 1 66 33 66 1 67 34 36 1 68 34 67 1 69 34 68 1 70 35 37 1 71 36 38 1 72 36 69 1 73 36 70 1 74 37 71 1 75 37 72 1 76 37 73 1 77 38 74 1 78 38 75 1 79 38 76 1 @SUBSTRUCTURE 1 noname 1