@MOLECULE 76967370 74 77 1 SMALL USER_CHARGES @ATOM 1 F1 -0.0035 1.1097 3.5955 F 1 noname -0.2392 2 F2 -0.9558 3.1099 -0.6586 F 1 noname -0.2424 3 O1 3.6483 1.2430 5.0246 O.3 1 noname -0.1959 4 O2 0.8787 -1.9711 1.8685 O.3 1 noname -0.3896 5 O3 5.2035 -0.9404 5.0488 O.2 1 noname -0.2776 6 O4 6.7728 -1.5699 2.9452 O.3 1 noname -0.3883 7 O5 3.2198 2.1491 7.0405 O.2 1 noname -0.2531 8 O6 -5.1833 1.9085 1.3928 O.2 1 noname -0.3030 9 C1 3.1623 0.0562 2.8688 C.3 1 noname 0.0105 10 C2 2.4143 1.2952 2.2728 C.3 1 noname -0.0261 11 C3 1.1154 0.9634 1.4504 C.3 1 noname 0.0032 12 C4 0.0426 0.3303 2.4430 C.3 1 noname 0.1521 13 C5 4.2550 0.8431 3.7485 C.3 1 noname 0.1464 14 C6 3.5498 2.1700 1.7054 C.3 1 noname -0.0436 15 C7 2.1264 -0.8641 3.6130 C.3 1 noname -0.0149 16 C8 4.6007 2.1121 2.8238 C.3 1 noname -0.0062 17 C9 0.7107 -1.0341 2.9364 C.3 1 noname 0.0902 18 C10 -1.4948 0.3565 1.9223 C.3 1 noname 0.0470 19 C11 0.5760 2.1994 0.7063 C.3 1 noname -0.0114 20 C12 3.7617 -0.9062 1.7674 C.3 1 noname -0.0560 21 C13 -0.7262 1.9040 -0.0346 C.3 1 noname 0.1230 22 C14 -1.7671 1.4423 0.8945 C.2 1 noname -0.0050 23 C15 5.3719 -0.1062 4.1434 C.2 1 noname 0.1750 24 C16 4.5200 3.5782 3.2954 C.3 1 noname -0.0593 25 C17 -1.8968 -0.9891 1.2538 C.3 1 noname -0.0490 26 C18 -2.4862 0.4972 3.0432 C.2 1 noname -0.0375 27 C19 -3.0009 1.9990 0.7928 C.2 1 noname 0.0334 28 C20 6.6787 -0.2690 3.5066 C.3 1 noname 0.1048 29 C21 -3.6657 1.1293 2.9067 C.2 1 noname 0.0176 30 C22 4.0503 1.9931 6.1233 C.2 1 noname 0.1442 31 C23 -3.9930 1.6780 1.6883 C.2 1 noname 0.0668 32 C24 5.3214 2.7644 6.2855 C.3 1 noname 0.0337 33 C25 6.7263 2.1328 6.0845 C.3 1 noname -0.0439 34 C26 7.8018 3.1937 6.3263 C.3 1 noname -0.0530 35 C27 9.1856 2.5716 6.1283 C.3 1 noname -0.0561 36 C28 10.2611 3.6326 6.3702 C.3 1 noname -0.0654 37 H1 2.0548 1.9442 3.0821 H 1 noname 0.0313 38 H2 1.3676 0.2424 0.6637 H 1 noname 0.0341 39 H3 3.1966 3.1949 1.5914 H 1 noname 0.0273 40 H4 3.9488 1.7169 0.7978 H 1 noname 0.0273 41 H5 1.9998 -0.5141 4.6375 H 1 noname 0.0301 42 H6 2.5698 -1.8516 3.7407 H 1 noname 0.0301 43 H7 5.5829 2.0102 2.3891 H 1 noname 0.0334 44 H8 0.0597 -1.5282 3.6614 H 1 noname 0.0634 45 H9 0.4137 3.0094 1.4174 H 1 noname 0.0303 46 H10 1.3379 2.5423 0.0063 H 1 noname 0.0303 47 H11 4.2658 -1.7428 2.2514 H 1 noname 0.0237 48 H12 2.9564 -1.2828 1.1368 H 1 noname 0.0237 49 H13 4.4763 -0.3566 1.1547 H 1 noname 0.0237 50 H14 -0.5746 1.1517 -0.8100 H 1 noname 0.0709 51 H15 4.8051 4.2393 2.4770 H 1 noname 0.0234 52 H16 3.5001 3.8041 3.6066 H 1 noname 0.0234 53 H17 5.1978 3.7273 4.1359 H 1 noname 0.0234 54 H18 -2.9324 -0.9330 0.9182 H 1 noname 0.0244 55 H19 -1.7922 -1.7990 1.9757 H 1 noname 0.0244 56 H20 -1.2476 -1.1783 0.3989 H 1 noname 0.0244 57 H21 -2.2786 0.1412 3.9483 H 1 noname 0.0587 58 H22 1.2902 -2.7904 2.2146 H 1 noname 0.2105 59 H23 -3.2368 2.6664 0.0907 H 1 noname 0.0664 60 H24 6.7945 0.4758 2.7192 H 1 noname 0.0647 61 H25 7.4643 -0.1366 4.2504 H 1 noname 0.0647 62 H26 -4.3001 1.2250 3.6686 H 1 noname 0.0660 63 H27 5.2569 3.6942 5.7204 H 1 noname 0.0372 64 H28 5.2954 3.1755 7.2946 H 1 noname 0.0372 65 H29 7.6483 -1.6790 2.5185 H 1 noname 0.2106 66 H30 6.8121 1.7540 5.0660 H 1 noname 0.0272 67 H31 6.8602 1.3124 6.7896 H 1 noname 0.0272 68 H32 7.6680 4.0141 5.6212 H 1 noname 0.0266 69 H33 7.7161 3.5725 7.3448 H 1 noname 0.0266 70 H34 9.2713 2.1929 5.1098 H 1 noname 0.0264 71 H35 9.3194 1.7513 6.8335 H 1 noname 0.0264 72 H36 11.2469 3.1894 6.2291 H 1 noname 0.0230 73 H37 10.1273 4.4530 5.6650 H 1 noname 0.0230 74 H38 10.1753 4.0114 7.3887 H 1 noname 0.0230 @BOND 1 12 1 1 2 21 2 1 3 13 3 1 4 3 30 1 5 17 4 1 6 4 58 1 7 5 23 2 8 6 28 1 9 6 65 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 37 1 19 11 12 1 20 11 19 1 21 11 38 1 22 12 17 1 23 12 18 1 24 13 16 1 25 13 23 1 26 14 16 1 27 14 39 1 28 14 40 1 29 15 17 1 30 15 41 1 31 15 42 1 32 16 24 1 33 16 43 1 34 17 44 1 35 18 22 1 36 18 25 1 37 18 26 1 38 19 21 1 39 19 45 1 40 19 46 1 41 20 47 1 42 20 48 1 43 20 49 1 44 21 22 1 45 21 50 1 46 22 27 2 47 23 28 1 48 24 51 1 49 24 52 1 50 24 53 1 51 25 54 1 52 25 55 1 53 25 56 1 54 26 29 2 55 26 57 1 56 27 31 1 57 27 59 1 58 28 60 1 59 28 61 1 60 29 31 1 61 29 62 1 62 30 32 1 63 32 33 1 64 32 63 1 65 32 64 1 66 33 34 1 67 33 66 1 68 33 67 1 69 34 35 1 70 34 68 1 71 34 69 1 72 35 36 1 73 35 70 1 74 35 71 1 75 36 72 1 76 36 73 1 77 36 74 1 @SUBSTRUCTURE 1 noname 1