@MOLECULE 91617594 75 79 1 SMALL USER_CHARGES @ATOM 1 F1 11.1748 -0.1543 2.5736 F 1 noname -0.1622 2 F2 9.0287 -0.4438 1.9833 F 1 noname -0.1622 3 F3 9.5398 1.2729 3.1720 F 1 noname -0.1622 4 O1 9.9603 -2.3860 -3.1425 O.3 1 noname -0.3443 5 O2 5.8741 -1.9349 -3.8452 O.3 1 noname -0.3865 6 O3 11.0022 -0.2534 -3.1984 O.3 1 noname -0.3468 7 O4 4.4187 -4.3352 -3.7944 O.3 1 noname -0.3876 8 O5 13.2700 1.2619 -0.9918 O.3 1 noname -0.3887 9 O6 10.9052 -5.3975 -2.2231 O.3 1 noname -0.2767 10 O7 7.1337 -6.1581 -6.2093 O.3 1 noname -0.2790 11 O8 4.8197 -6.1901 -1.7820 O.3 1 noname -0.3934 12 O9 11.6312 -7.8944 -2.7446 O.2 1 noname -0.2890 13 O10 8.0213 -8.6745 -6.2715 O.2 1 noname -0.2913 14 O11 9.5858 2.4495 1.0190 O.2 1 noname -0.2597 15 O12 11.0244 -10.1240 -1.3470 O.3 1 noname -0.2689 16 N1 10.7335 1.0095 -0.2343 N.3 1 noname -0.0416 17 C1 6.5345 -3.1559 -3.5340 C.3 1 noname 0.0998 18 C2 7.5832 -2.7387 -2.4795 C.3 1 noname 0.0098 19 C3 9.0129 -3.3500 -2.6177 C.3 1 noname 0.0915 20 C4 7.2212 -3.6193 -4.8562 C.3 1 noname 0.0447 21 C5 9.0740 -4.5574 -3.4985 C.2 1 noname 0.0179 22 C6 8.1583 -4.7312 -4.5766 C.2 1 noname 0.0216 23 C7 5.4921 -4.1461 -2.8957 C.3 1 noname 0.1062 24 C8 10.1100 -1.1116 -2.4347 C.3 1 noname 0.1602 25 C9 11.4602 -0.2055 -0.4625 C.3 1 noname 0.0477 26 C10 10.5067 -1.2875 -0.9489 C.3 1 noname 0.0169 27 C11 12.6995 -0.0137 -1.3490 C.3 1 noname 0.0960 28 C12 12.4166 -0.2942 -2.8671 C.3 1 noname 0.0854 29 C13 9.9569 -5.6001 -3.1723 C.2 1 noname 0.0446 30 C14 8.0501 -5.9779 -5.2268 C.2 1 noname 0.0323 31 C15 5.9162 -5.5561 -2.4239 C.3 1 noname 0.0720 32 C16 9.7930 -6.8749 -3.7558 C.2 1 noname 0.0478 33 C17 8.8160 -7.0730 -4.7614 C.2 1 noname 0.0535 34 C18 13.1158 0.6852 -3.8388 C.3 1 noname -0.0359 35 C19 10.4896 -8.0088 -3.2511 C.2 1 noname 0.0975 36 C20 8.5485 -8.4156 -5.1650 C.2 1 noname 0.0911 37 C21 9.8414 -9.2686 -3.2801 C.2 1 noname 0.0473 38 C22 8.8418 -9.4732 -4.2614 C.2 1 noname 0.0295 39 C23 10.1277 1.3257 0.9659 C.2 1 noname 0.0911 40 C24 10.1035 -10.2774 -2.3224 C.2 1 noname 0.0490 41 C25 8.1080 -10.6781 -4.2757 C.2 1 noname -0.0194 42 C26 10.0239 0.4821 2.1620 C.3 1 noname 0.4653 43 C27 9.3673 -11.4705 -2.3514 C.2 1 noname -0.0019 44 C28 8.3738 -11.6720 -3.3216 C.2 1 noname -0.0226 45 C29 10.4102 -9.5512 -0.2020 C.3 1 noname 0.0423 46 H1 7.1958 -2.9426 -1.4813 H 1 noname 0.0327 47 H2 7.7262 -1.6604 -2.5500 H 1 noname 0.0327 48 H3 9.2942 -3.6484 -1.6030 H 1 noname 0.0658 49 H4 6.4612 -3.9535 -5.5625 H 1 noname 0.0347 50 H5 7.8096 -2.7682 -5.1990 H 1 noname 0.0347 51 H6 5.0703 -3.6758 -2.0110 H 1 noname 0.0655 52 H7 9.1504 -0.5675 -2.4510 H 1 noname 0.0922 53 H8 11.8728 -0.5911 0.4513 H 1 noname 0.0499 54 H9 9.6091 -1.2855 -0.3305 H 1 noname 0.0335 55 H10 11.0451 -2.2326 -0.8792 H 1 noname 0.0335 56 H11 13.4612 -0.7506 -1.0449 H 1 noname 0.0644 57 H12 12.8063 -1.2968 -3.1163 H 1 noname 0.0629 58 H13 5.1801 -2.1009 -4.5169 H 1 noname 0.2109 59 H14 6.2260 -6.1492 -3.2844 H 1 noname 0.0591 60 H15 6.7470 -5.4703 -1.7236 H 1 noname 0.0591 61 H16 10.6611 1.6546 -0.9663 H 1 noname 0.1317 62 H17 14.1866 0.6962 -3.6355 H 1 noname 0.0258 63 H18 12.7093 1.6870 -3.6998 H 1 noname 0.0258 64 H19 12.9442 0.3627 -4.8657 H 1 noname 0.0258 65 H20 3.9867 -3.4740 -3.9731 H 1 noname 0.2106 66 H21 13.5170 1.2552 -0.0435 H 1 noname 0.2106 67 H22 11.1650 -4.4525 -2.2173 H 1 noname 0.2182 68 H23 7.3086 -5.5274 -6.9388 H 1 noname 0.2182 69 H24 5.0884 -7.0839 -1.4830 H 1 noname 0.2101 70 H25 7.3688 -10.8291 -4.9577 H 1 noname 0.0630 71 H26 9.5532 -12.1919 -1.6657 H 1 noname 0.0650 72 H27 7.8443 -12.5336 -3.3380 H 1 noname 0.0623 73 H28 11.1537 -9.4273 0.5854 H 1 noname 0.0535 74 H29 9.6142 -10.2074 0.1499 H 1 noname 0.0535 75 H30 9.9913 -8.5792 -0.4624 H 1 noname 0.0535 @BOND 1 1 42 1 2 2 42 1 3 3 42 1 4 19 4 1 5 24 4 1 6 17 5 1 7 5 58 1 8 6 24 1 9 6 28 1 10 23 7 1 11 7 65 1 12 27 8 1 13 8 66 1 14 9 29 1 15 9 67 1 16 10 30 1 17 10 68 1 18 11 31 1 19 11 69 1 20 12 35 2 21 13 36 2 22 14 39 2 23 15 40 1 24 15 45 1 25 25 16 1 26 16 39 1 27 16 61 1 28 17 18 1 29 17 20 1 30 17 23 1 31 18 19 1 32 18 46 1 33 18 47 1 34 19 21 1 35 19 48 1 36 20 22 1 37 20 49 1 38 20 50 1 39 21 22 2 40 21 29 1 41 22 30 1 42 23 31 1 43 23 51 1 44 24 26 1 45 24 52 1 46 25 26 1 47 25 27 1 48 25 53 1 49 26 54 1 50 26 55 1 51 27 28 1 52 27 56 1 53 28 34 1 54 28 57 1 55 29 32 2 56 30 33 2 57 31 59 1 58 31 60 1 59 32 33 1 60 32 35 1 61 33 36 1 62 34 62 1 63 34 63 1 64 34 64 1 65 35 37 1 66 36 38 1 67 37 38 2 68 37 40 1 69 38 41 1 70 39 42 1 71 40 43 2 72 41 44 2 73 41 70 1 74 43 44 1 75 43 71 1 76 44 72 1 77 45 73 1 78 45 74 1 79 45 75 1 @SUBSTRUCTURE 1 noname 1