@MOLECULE 92135909 56 59 1 SMALL USER_CHARGES @ATOM 1 F1 1.3495 -2.7359 0.1968 F 1 noname -0.2395 2 O1 5.6860 0.5969 -2.2784 O.3 1 noname -0.3895 3 O2 0.5753 -0.7517 -2.7725 O.3 1 noname -0.3896 4 O3 -0.8601 0.8782 1.9731 O.3 1 noname -0.3886 5 O4 -2.8821 -4.1029 2.5630 O.3 1 noname -0.3889 6 C1 3.4728 -0.3310 -1.4463 C.3 1 noname 0.0018 7 C2 3.0958 -0.4627 0.0587 C.3 1 noname -0.0269 8 C3 1.5465 -0.3734 0.3240 C.3 1 noname 0.0026 9 C4 0.7931 -1.5890 -0.3651 C.3 1 noname 0.1486 10 C5 5.0714 -0.3388 -1.3693 C.3 1 noname 0.0678 11 C6 -0.7820 -1.6366 0.0079 C.3 1 noname 0.0281 12 C7 2.7606 -1.5227 -2.1877 C.3 1 noname -0.0154 13 C8 1.2097 -1.6807 -1.9022 C.3 1 noname 0.0899 14 C9 4.0993 0.4583 0.7881 C.3 1 noname -0.0467 15 C10 5.4295 0.1169 0.0890 C.3 1 noname -0.0236 16 C11 1.2741 -0.3235 1.8453 C.3 1 noname -0.0168 17 C12 -0.9881 -1.4223 1.4801 C.2 1 noname -0.0410 18 C13 2.9697 1.0114 -2.1090 C.3 1 noname -0.0565 19 C14 -0.2225 -0.3781 2.1980 C.3 1 noname 0.0762 20 C15 -1.4158 -3.0330 -0.4289 C.3 1 noname -0.0381 21 C16 5.7723 -1.7052 -1.6355 C.3 1 noname -0.0355 22 C17 -1.6200 -0.5107 -0.7003 C.3 1 noname -0.0526 23 C18 -2.7890 -3.3932 0.2140 C.3 1 noname -0.0224 24 C19 -1.9698 -2.0197 2.1990 C.2 1 noname -0.0468 25 C20 -2.9375 -2.9716 1.6951 C.3 1 noname 0.0726 26 H1 3.3801 -1.4683 0.4026 H 1 noname 0.0313 27 H2 1.1530 0.5612 -0.0782 H 1 noname 0.0340 28 H3 2.9104 -1.4102 -3.2647 H 1 noname 0.0301 29 H4 3.2235 -2.4698 -1.9120 H 1 noname 0.0301 30 H5 0.9316 -2.6716 -2.2812 H 1 noname 0.0634 31 H6 3.8498 1.5134 0.6648 H 1 noname 0.0271 32 H7 4.1720 0.2232 1.8554 H 1 noname 0.0271 33 H8 5.9131 -0.6850 0.6682 H 1 noname 0.0296 34 H9 6.1133 0.9696 0.0897 H 1 noname 0.0296 35 H10 1.6773 0.6074 2.2599 H 1 noname 0.0300 36 H11 1.7889 -1.1483 2.3470 H 1 noname 0.0300 37 H12 3.2604 1.0382 -3.1607 H 1 noname 0.0237 38 H13 1.8917 1.1352 -2.0952 H 1 noname 0.0237 39 H14 3.3706 1.8973 -1.6227 H 1 noname 0.0237 40 H15 -0.2390 -0.5212 3.2801 H 1 noname 0.0648 41 H16 -1.5360 -3.0620 -1.5165 H 1 noname 0.0277 42 H17 -0.7499 -3.8633 -0.1840 H 1 noname 0.0277 43 H18 5.3573 -2.4876 -0.9964 H 1 noname 0.0260 44 H19 5.6873 -2.0002 -2.6811 H 1 noname 0.0260 45 H20 6.8362 -1.6182 -1.3969 H 1 noname 0.0260 46 H21 -2.6604 -0.5348 -0.3564 H 1 noname 0.0240 47 H22 -1.6495 -0.6448 -1.7977 H 1 noname 0.0240 48 H23 -1.2031 0.4731 -0.5034 H 1 noname 0.0240 49 H24 -3.6018 -2.9476 -0.3696 H 1 noname 0.0296 50 H25 -2.9188 -4.4792 0.1449 H 1 noname 0.0296 51 H26 -2.0994 -1.7782 3.1533 H 1 noname 0.0603 52 H27 5.4822 0.2710 -3.1786 H 1 noname 0.2108 53 H28 -0.2902 -1.1140 -3.0020 H 1 noname 0.2105 54 H29 -3.9204 -2.5089 1.8338 H 1 noname 0.0645 55 H30 -0.4356 1.5642 2.5294 H 1 noname 0.2108 56 H31 -3.6088 -4.7215 2.3402 H 1 noname 0.2108 @BOND 1 9 1 1 2 10 2 1 3 2 52 1 4 13 3 1 5 3 53 1 6 19 4 1 7 4 55 1 8 25 5 1 9 5 56 1 10 6 7 1 11 6 10 1 12 6 12 1 13 6 18 1 14 7 8 1 15 7 14 1 16 7 26 1 17 8 9 1 18 8 16 1 19 8 27 1 20 9 11 1 21 9 13 1 22 10 15 1 23 10 21 1 24 11 17 1 25 11 20 1 26 11 22 1 27 12 13 1 28 12 28 1 29 12 29 1 30 13 30 1 31 14 15 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 16 19 1 37 16 35 1 38 16 36 1 39 17 19 1 40 17 24 2 41 18 37 1 42 18 38 1 43 18 39 1 44 19 40 1 45 20 23 1 46 20 41 1 47 20 42 1 48 21 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 22 48 1 54 23 25 1 55 23 49 1 56 23 50 1 57 24 25 1 58 24 51 1 59 25 54 1 @SUBSTRUCTURE 1 noname 1