@MOLECULE 90479002 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 -0.1036 0.2909 3.4499 F 1 noname -0.2392 2 F2 -1.3778 2.2969 -0.6761 F 1 noname -0.2424 3 O1 3.1952 1.2746 5.0504 O.3 1 noname -0.1960 4 O2 1.5824 -2.3700 1.6307 O.3 1 noname -0.3896 5 O3 5.1332 -0.5397 5.3051 O.2 1 noname -0.2776 6 O4 7.8120 -0.1083 4.0879 O.3 1 noname -0.3883 7 O5 2.4460 2.0845 7.0362 O.2 1 noname -0.2532 8 O6 -5.2606 -0.0033 0.9699 O.2 1 noname -0.3030 9 C1 3.2014 0.0986 2.8409 C.3 1 noname 0.0105 10 C2 2.2103 1.1723 2.2620 C.3 1 noname -0.0261 11 C3 1.0780 0.5659 1.3516 C.3 1 noname 0.0032 12 C4 0.1632 -0.3781 2.2570 C.3 1 noname 0.1521 13 C5 4.0170 1.0359 3.8430 C.3 1 noname 0.1464 14 C6 3.1118 2.3514 1.8546 C.3 1 noname -0.0436 15 C7 2.4136 -1.0880 3.4895 C.3 1 noname -0.0149 16 C8 4.0795 2.4386 3.0398 C.3 1 noname -0.0062 17 C9 1.1278 -1.5653 2.7231 C.3 1 noname 0.0902 18 C10 -1.3181 -0.6976 1.6647 C.3 1 noname 0.0470 19 C11 0.2721 1.6718 0.6505 C.3 1 noname -0.0114 20 C12 4.1098 -0.6050 1.7640 C.3 1 noname -0.0560 21 C13 -0.8677 1.1117 -0.1931 C.3 1 noname 0.1230 22 C14 -1.7907 0.3004 0.6175 C.2 1 noname -0.0050 23 C15 5.2624 0.3521 4.4226 C.2 1 noname 0.1750 24 C16 5.3394 3.0604 2.4189 C.3 1 noname -0.0593 25 C17 -1.3822 -2.1172 1.0244 C.3 1 noname -0.0490 26 C18 -2.3679 -0.7802 2.7352 C.2 1 noname -0.0375 27 C19 -3.1223 0.5104 0.4190 C.2 1 noname 0.0334 28 C20 6.6271 0.6591 3.8882 C.3 1 noname 0.1048 29 C21 -3.6593 -0.4439 2.5337 C.2 1 noname 0.0176 30 C22 3.3169 2.1579 6.1303 C.2 1 noname 0.1441 31 C23 -4.0490 -0.0048 1.2913 C.2 1 noname 0.0668 32 C24 4.3075 3.2747 6.2819 C.3 1 noname 0.0309 33 C25 5.8276 2.9551 6.3464 C.3 1 noname -0.0560 34 H1 1.6520 1.6789 3.0595 H 1 noname 0.0313 35 H2 1.5395 -0.0159 0.5447 H 1 noname 0.0341 36 H3 2.5166 3.2631 1.8037 H 1 noname 0.0273 37 H4 3.6587 2.1050 0.9445 H 1 noname 0.0273 38 H5 2.1507 -0.8318 4.5158 H 1 noname 0.0301 39 H6 3.0886 -1.9360 3.6053 H 1 noname 0.0301 40 H7 3.6862 3.2328 3.6574 H 1 noname 0.0334 41 H8 0.6048 -2.2426 3.4023 H 1 noname 0.0634 42 H9 -0.1306 2.3565 1.3968 H 1 noname 0.0303 43 H10 0.9441 2.2553 0.0211 H 1 noname 0.0303 44 H11 4.7604 -1.3290 2.2545 H 1 noname 0.0237 45 H12 3.4803 -1.1167 1.0360 H 1 noname 0.0237 46 H13 4.7175 0.1439 1.2560 H 1 noname 0.0237 47 H14 -0.4930 0.5404 -1.0420 H 1 noname 0.0709 48 H15 5.0808 4.0059 1.9422 H 1 noname 0.0234 49 H16 5.7518 2.3791 1.6747 H 1 noname 0.0234 50 H17 6.0796 3.2374 3.1992 H 1 noname 0.0234 51 H18 -2.3858 -2.2970 0.6391 H 1 noname 0.0244 52 H19 -1.1426 -2.8670 1.7784 H 1 noname 0.0244 53 H20 -0.6628 -2.1802 0.2079 H 1 noname 0.0244 54 H21 -2.1332 -1.0749 3.6552 H 1 noname 0.0587 55 H22 2.1674 -3.0797 1.9690 H 1 noname 0.2105 56 H23 -3.4685 1.0891 -0.3172 H 1 noname 0.0664 57 H24 6.5509 0.9434 2.8387 H 1 noname 0.0647 58 H25 6.8423 1.6332 4.3273 H 1 noname 0.0647 59 H26 -4.3242 -0.4961 3.2732 H 1 noname 0.0660 60 H27 4.0298 3.8934 7.1352 H 1 noname 0.0369 61 H28 4.2298 3.8577 5.3642 H 1 noname 0.0369 62 H29 7.6815 -1.0105 3.7280 H 1 noname 0.2106 63 H30 6.3895 3.8826 6.4567 H 1 noname 0.0236 64 H31 6.0265 2.3062 7.1993 H 1 noname 0.0236 65 H32 6.1324 2.4525 5.4285 H 1 noname 0.0236 @BOND 1 12 1 1 2 21 2 1 3 13 3 1 4 3 30 1 5 17 4 1 6 4 55 1 7 5 23 2 8 6 28 1 9 6 62 1 10 7 30 2 11 8 31 2 12 9 10 1 13 9 13 1 14 9 15 1 15 9 20 1 16 10 11 1 17 10 14 1 18 10 34 1 19 11 12 1 20 11 19 1 21 11 35 1 22 12 17 1 23 12 18 1 24 13 16 1 25 13 23 1 26 14 16 1 27 14 36 1 28 14 37 1 29 15 17 1 30 15 38 1 31 15 39 1 32 16 24 1 33 16 40 1 34 17 41 1 35 18 22 1 36 18 25 1 37 18 26 1 38 19 21 1 39 19 42 1 40 19 43 1 41 20 44 1 42 20 45 1 43 20 46 1 44 21 22 1 45 21 47 1 46 22 27 2 47 23 28 1 48 24 48 1 49 24 49 1 50 24 50 1 51 25 51 1 52 25 52 1 53 25 53 1 54 26 29 2 55 26 54 1 56 27 31 1 57 27 56 1 58 28 57 1 59 28 58 1 60 29 31 1 61 29 59 1 62 30 32 1 63 32 33 1 64 32 60 1 65 32 61 1 66 33 63 1 67 33 64 1 68 33 65 1 @SUBSTRUCTURE 1 noname 1