@MOLECULE 91618056 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 5.6329 -8.4383 -0.9635 S.3 1 noname -0.1712 2 F1 1.7010 -2.0889 -1.9795 F 1 noname -0.2392 3 O1 4.0636 -4.9558 -1.7752 O.3 1 noname -0.3328 4 O2 2.7701 -6.7261 -2.6083 O.3 1 noname -0.3436 5 O3 1.5750 -1.8271 1.6258 O.3 1 noname -0.3896 6 O4 5.6166 -5.4586 0.5801 O.2 1 noname -0.2830 7 O5 -2.8446 0.7180 -3.8788 O.2 1 noname -0.3034 8 C1 2.5632 -4.5452 0.1435 C.3 1 noname 0.0124 9 C2 1.3181 -4.6066 -0.8247 C.3 1 noname -0.0240 10 C3 0.2712 -3.4937 -0.4942 C.3 1 noname 0.0006 11 C4 3.4916 -5.5927 -0.6191 C.3 1 noname 0.1621 12 C5 0.9661 -2.0658 -0.7959 C.3 1 noname 0.1519 13 C6 2.4919 -6.6472 -1.2018 C.3 1 noname 0.0981 14 C7 1.0363 -6.1212 -0.9812 C.3 1 noname -0.0194 15 C8 3.1379 -3.1015 0.2854 C.3 1 noname -0.0148 16 C9 2.1066 -1.9320 0.3126 C.3 1 noname 0.0902 17 C10 -0.0842 -0.8572 -1.0868 C.3 1 noname 0.0442 18 C11 -1.1342 -3.6854 -1.1043 C.3 1 noname -0.0432 19 C12 2.2200 -4.9467 1.6383 C.3 1 noname -0.0560 20 C13 -2.0263 -2.5290 -0.5879 C.3 1 noname -0.0302 21 C14 3.8096 -5.7931 -2.9113 C.3 1 noname 0.1645 22 C15 4.7040 -6.2032 0.1614 C.2 1 noname 0.1650 23 C16 -1.4877 -1.3557 -1.2744 C.2 1 noname -0.0275 24 C17 -0.0833 0.2316 0.0309 C.3 1 noname -0.0491 25 C18 0.2679 -0.0102 -2.2472 C.2 1 noname -0.0376 26 C19 4.7686 -7.6421 0.4000 C.3 1 noname 0.0524 27 C20 3.3869 -4.9266 -4.0992 C.3 1 noname -0.0107 28 C21 5.0832 -6.5944 -3.1886 C.3 1 noname -0.0107 29 C22 -2.3417 -0.8803 -2.1973 C.2 1 noname 0.0223 30 C23 -0.5834 0.4645 -3.1766 C.2 1 noname 0.0172 31 C24 -2.0019 0.1513 -3.1499 C.2 1 noname 0.0644 32 H1 1.5828 -4.3604 -1.8555 H 1 noname 0.0314 33 H2 0.0606 -3.5862 0.5659 H 1 noname 0.0340 34 H3 2.5739 -7.6435 -0.7614 H 1 noname 0.0640 35 H4 0.4484 -6.2900 -1.8834 H 1 noname 0.0297 36 H5 0.6178 -6.5292 -0.0611 H 1 noname 0.0297 37 H6 3.7714 -3.0480 1.1708 H 1 noname 0.0301 38 H7 3.7272 -2.9400 -0.6173 H 1 noname 0.0301 39 H8 2.6843 -1.0265 0.1529 H 1 noname 0.0634 40 H9 -1.5470 -4.6384 -0.7734 H 1 noname 0.0274 41 H10 -1.0477 -3.6263 -2.1893 H 1 noname 0.0274 42 H11 3.1214 -4.8823 2.2478 H 1 noname 0.0237 43 H12 1.4652 -4.2667 2.0330 H 1 noname 0.0237 44 H13 1.8377 -5.9672 1.6617 H 1 noname 0.0237 45 H14 -3.0558 -2.6948 -0.9051 H 1 noname 0.0313 46 H15 -1.9113 -2.4903 0.4953 H 1 noname 0.0313 47 H16 -0.8035 1.0104 -0.2198 H 1 noname 0.0244 48 H17 -0.3575 -0.2242 0.9823 H 1 noname 0.0244 49 H18 0.9118 0.6691 0.1111 H 1 noname 0.0244 50 H19 1.2224 0.2313 -2.3507 H 1 noname 0.0587 51 H20 2.3091 -1.7473 2.2700 H 1 noname 0.2105 52 H21 3.7580 -8.0439 0.4738 H 1 noname 0.0459 53 H22 5.3040 -7.8325 1.3302 H 1 noname 0.0459 54 H23 4.9237 -7.2437 -4.0494 H 1 noname 0.0285 55 H24 5.3280 -7.2008 -2.3165 H 1 noname 0.0285 56 H25 3.1938 -5.5631 -4.9628 H 1 noname 0.0285 57 H26 5.9051 -5.9096 -3.3973 H 1 noname 0.0285 58 H27 2.4812 -4.3765 -3.8437 H 1 noname 0.0285 59 H28 4.1844 -4.2228 -4.3376 H 1 noname 0.0285 60 H29 -3.2560 -1.2589 -2.2258 H 1 noname 0.0663 61 H30 -0.2325 1.0435 -3.8989 H 1 noname 0.0660 62 H31 5.6930 -9.7787 -0.7411 H 1 noname 0.1026 @BOND 1 1 26 1 2 1 62 1 3 12 2 1 4 3 11 1 5 3 21 1 6 4 13 1 7 4 21 1 8 16 5 1 9 5 51 1 10 6 22 2 11 7 31 2 12 8 9 1 13 8 11 1 14 8 15 1 15 8 19 1 16 9 10 1 17 9 14 1 18 9 32 1 19 10 12 1 20 10 18 1 21 10 33 1 22 11 13 1 23 11 22 1 24 12 16 1 25 12 17 1 26 13 14 1 27 13 34 1 28 14 35 1 29 14 36 1 30 15 16 1 31 15 37 1 32 15 38 1 33 16 39 1 34 17 23 1 35 17 24 1 36 17 25 1 37 18 20 1 38 18 40 1 39 18 41 1 40 19 42 1 41 19 43 1 42 19 44 1 43 20 23 1 44 20 45 1 45 20 46 1 46 21 27 1 47 21 28 1 48 22 26 1 49 23 29 2 50 24 47 1 51 24 48 1 52 24 49 1 53 25 30 2 54 25 50 1 55 26 52 1 56 26 53 1 57 27 56 1 58 27 58 1 59 27 59 1 60 28 54 1 61 28 55 1 62 28 57 1 63 29 31 1 64 29 60 1 65 30 31 1 66 30 61 1 @SUBSTRUCTURE 1 noname 1