@MOLECULE DB06781 70 73 1 SMALL USER_CHARGES @ATOM 1 F1 2.7172 4.0130 1.0687 F 1 noname -0.2392 2 C1 2.8775 2.6958 0.6306 C.3 1 noname 0.1521 3 C2 3.3218 1.8573 1.9160 C.3 1 noname 0.0470 4 C3 4.0042 2.8439 -0.4651 C.3 1 noname 0.0902 5 C4 1.4515 2.2162 0.0742 C.3 1 noname 0.0032 6 C5 2.2242 2.0868 2.8896 C.2 1 noname -0.0050 7 C6 4.6355 2.3195 2.4034 C.2 1 noname -0.0375 8 C7 3.5369 0.3261 1.7151 C.3 1 noname -0.0490 9 O1 4.5024 1.5694 -0.8612 O.3 1 noname -0.3896 10 C8 3.5450 3.6444 -1.7176 C.3 1 noname -0.0149 11 C9 1.0877 3.1064 -1.1643 C.3 1 noname -0.0264 12 C10 0.3842 2.2696 1.2274 C.3 1 noname -0.0114 13 C11 2.4286 2.8312 3.9851 C.2 1 noname 0.0334 14 C12 0.8556 1.6055 2.5478 C.3 1 noname 0.1230 15 C13 4.8200 3.0510 3.5173 C.2 1 noname 0.0176 16 C14 2.1678 3.1961 -2.3024 C.3 1 noname 0.0103 17 C15 -0.2763 3.0242 -1.8693 C.3 1 noname -0.0462 18 C16 3.7081 3.4089 4.3943 C.2 1 noname 0.0668 19 F2 -0.1012 1.8152 3.5290 F 1 noname -0.2424 20 C17 1.4523 4.3280 -3.1354 C.3 1 noname 0.1439 21 C18 2.4367 1.8425 -3.0705 C.3 1 noname -0.0560 22 C19 -0.0518 3.9697 -3.0699 C.3 1 noname -0.0151 23 O2 3.8381 4.1401 5.3997 O.2 1 noname -0.3030 24 O3 1.5668 5.6259 -2.5352 O.3 1 noname -0.1961 25 C20 1.8856 4.5817 -4.6030 C.2 1 noname 0.1755 26 C21 1.0043 6.6979 -3.1326 C.2 1 noname 0.1442 27 O4 1.3240 3.9675 -5.5356 O.2 1 noname -0.2774 28 C22 2.9494 5.5381 -4.8951 C.3 1 noname 0.1179 29 O5 -0.0261 6.5577 -3.8264 O.2 1 noname -0.2531 30 C23 1.5993 8.0210 -2.9684 C.3 1 noname 0.0334 31 O6 4.2018 4.8688 -4.8912 O.3 1 noname -0.2023 32 C24 1.6165 8.3918 -1.4841 C.3 1 noname -0.0468 33 C25 5.3361 5.5577 -5.1386 C.2 1 noname 0.1405 34 C26 2.2401 9.7783 -1.3121 C.3 1 noname -0.0649 35 O7 6.4385 4.9686 -5.1351 O.2 1 noname -0.2548 36 C27 5.2752 6.9910 -5.4101 C.3 1 noname 0.0220 37 H1 4.8698 3.3390 -0.0250 H 1 noname 0.0634 38 H2 1.4552 1.1814 -0.2682 H 1 noname 0.0341 39 H3 5.5685 2.0969 1.8858 H 1 noname 0.0587 40 H4 3.6054 -0.1618 2.6873 H 1 noname 0.0244 41 H5 2.6964 -0.0889 1.1587 H 1 noname 0.0244 42 H6 4.4591 0.1587 1.1587 H 1 noname 0.0244 43 H7 4.7060 1.0488 -0.0808 H 1 noname 0.2105 44 H8 3.4020 4.6692 -1.3748 H 1 noname 0.0301 45 H9 4.2808 3.4262 -2.4915 H 1 noname 0.0301 46 H10 1.0065 4.0032 -0.5501 H 1 noname 0.0313 47 H11 0.2464 3.3249 1.4632 H 1 noname 0.0303 48 H12 -0.4611 1.6728 0.8849 H 1 noname 0.0303 49 H13 1.5175 2.9723 4.5666 H 1 noname 0.0664 50 H14 0.9034 0.5166 2.5458 H 1 noname 0.0709 51 H15 5.8516 3.3483 3.7059 H 1 noname 0.0660 52 H16 -0.4089 2.0101 -2.2463 H 1 noname 0.0271 53 H17 -1.0291 3.4655 -1.2160 H 1 noname 0.0271 54 H18 2.5960 1.0409 -2.3492 H 1 noname 0.0237 55 H19 1.5770 1.6027 -3.6962 H 1 noname 0.0237 56 H20 3.3228 1.9496 -3.6962 H 1 noname 0.0237 57 H21 -0.2842 3.4012 -3.9704 H 1 noname 0.0301 58 H22 -0.5907 4.8922 -2.8536 H 1 noname 0.0301 59 H23 2.7950 5.8921 -5.9144 H 1 noname 0.0657 60 H24 2.9802 6.2495 -4.0698 H 1 noname 0.0657 61 H25 2.6345 7.9269 -3.2963 H 1 noname 0.0372 62 H26 0.9286 8.7161 -3.4736 H 1 noname 0.0372 63 H27 0.5766 8.4730 -1.1680 H 1 noname 0.0269 64 H28 2.2825 7.6839 -0.9907 H 1 noname 0.0269 65 H29 2.3407 10.0022 -0.2500 H 1 noname 0.0230 66 H30 3.2235 9.7953 -1.7818 H 1 noname 0.0230 67 H31 1.6002 10.5253 -1.7818 H 1 noname 0.0230 68 H32 5.2519 7.5386 -4.4680 H 1 noname 0.0336 69 H33 6.1532 7.2899 -5.9826 H 1 noname 0.0336 70 H34 4.3749 7.2144 -5.9826 H 1 noname 0.0336 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 2 13 6 14 1 14 7 15 2 15 10 16 1 16 11 17 1 17 11 16 1 18 12 14 1 19 13 18 1 20 14 19 1 21 15 18 1 22 16 20 1 23 16 21 1 24 17 22 1 25 18 23 2 26 20 24 1 27 20 25 1 28 20 22 1 29 24 26 1 30 25 27 2 31 25 28 1 32 26 29 2 33 26 30 1 34 28 31 1 35 30 32 1 36 31 33 1 37 32 34 1 38 33 35 2 39 33 36 1 40 4 37 1 41 5 38 1 42 7 39 1 43 8 40 1 44 8 41 1 45 8 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 11 46 1 50 12 47 1 51 12 48 1 52 13 49 1 53 14 50 1 54 15 51 1 55 17 52 1 56 17 53 1 57 21 54 1 58 21 55 1 59 21 56 1 60 22 57 1 61 22 58 1 62 28 59 1 63 28 60 1 64 30 61 1 65 30 62 1 66 32 63 1 67 32 64 1 68 34 65 1 69 34 66 1 70 34 67 1 71 36 68 1 72 36 69 1 73 36 70 1 @SUBSTRUCTURE 1 noname 1