@MOLECULE 91886002 50 53 1 SMALL USER_CHARGES @ATOM 1 F1 2.0936 3.7746 1.7733 F 1 noname -0.1956 2 F2 1.2841 4.2122 -0.2620 F 1 noname -0.1956 3 F3 1.9071 5.8844 -1.3849 F 1 noname -0.1599 4 F4 4.5255 9.4366 0.2873 F 1 noname -0.1633 5 F5 1.1687 -8.2727 -1.1609 F 1 noname -0.1435 6 F6 2.2461 -6.4841 -1.9686 F 1 noname -0.1435 7 F7 2.0625 -6.7758 0.2436 F 1 noname -0.1435 8 O1 3.5931 3.5465 -1.5219 O.3 1 noname -0.3768 9 O2 0.2167 -6.2110 -0.9680 O.3 1 noname -0.2109 10 N1 6.0670 2.9364 0.2880 N.3 1 noname 0.0616 11 N2 1.7459 1.5306 -0.9900 N.2 1 noname -0.2257 12 N3 6.7183 2.1728 -0.5274 N.2 1 noname -0.1645 13 N4 8.1374 3.4018 0.3753 N.2 1 noname -0.1177 14 N5 7.9675 2.4644 -0.4885 N.2 1 noname -0.0840 15 C1 3.5615 3.8412 -0.1222 C.3 1 noname 0.1796 16 C2 2.1633 3.4350 0.4469 C.3 1 noname 0.3231 17 C3 4.6406 2.8517 0.4815 C.3 1 noname 0.0177 18 C4 3.7022 5.3488 0.0969 C.2 1 noname 0.0105 19 C5 1.7825 2.0362 0.2824 C.2 1 noname 0.0323 20 C6 2.8944 6.3089 -0.6517 C.2 1 noname 0.0539 21 C7 4.7053 5.8809 0.9988 C.2 1 noname -0.0133 22 C8 1.5837 1.2597 1.4486 C.2 1 noname 0.0030 23 C9 3.1772 7.7160 -0.5880 C.2 1 noname 0.0463 24 C10 5.0017 7.2736 1.0671 C.2 1 noname -0.0076 25 C11 1.3240 -0.6819 -0.1387 C.2 1 noname -0.0050 26 C12 1.3594 -0.1059 1.1824 C.2 1 noname -0.0233 27 C13 6.9607 3.7030 0.9106 C.2 1 noname 0.0445 28 C14 4.2421 8.1672 0.2575 C.2 1 noname 0.0398 29 C15 1.5367 0.2126 -1.2402 C.2 1 noname 0.0139 30 C16 1.0425 -2.1091 -0.3570 C.2 1 noname -0.0435 31 C17 0.9915 -2.6893 -1.6971 C.2 1 noname -0.0307 32 C18 0.7875 -3.0135 0.7599 C.2 1 noname -0.0307 33 C19 0.7134 -4.0745 -1.9209 C.2 1 noname -0.0158 34 C20 0.5067 -4.4030 0.5703 C.2 1 noname -0.0158 35 C21 0.4780 -4.9009 -0.7736 C.2 1 noname 0.0106 36 C22 1.4340 -6.9422 -0.9634 C.3 1 noname 0.5273 37 H1 4.3141 1.8226 0.3316 H 1 noname 0.0527 38 H2 4.5470 3.1005 1.5386 H 1 noname 0.0527 39 H3 4.4664 3.7976 -1.8890 H 1 noname 0.2117 40 H4 5.2154 5.2376 1.6041 H 1 noname 0.0628 41 H5 1.6011 1.6505 2.3905 H 1 noname 0.0644 42 H6 2.6301 8.3813 -1.1344 H 1 noname 0.0684 43 H7 5.7389 7.6218 1.6800 H 1 noname 0.0653 44 H8 1.2124 -0.7280 1.9772 H 1 noname 0.0630 45 H9 6.7780 4.3830 1.6485 H 1 noname 0.1051 46 H10 1.5308 -0.1370 -2.1984 H 1 noname 0.0845 47 H11 1.1602 -2.0852 -2.5015 H 1 noname 0.0630 48 H12 0.8104 -2.6413 1.7093 H 1 noname 0.0630 49 H13 0.6836 -4.4609 -2.8644 H 1 noname 0.0650 50 H14 0.3328 -5.0189 1.3645 H 1 noname 0.0650 @BOND 1 1 16 1 2 2 16 1 3 3 20 1 4 4 28 1 5 5 36 1 6 6 36 1 7 7 36 1 8 15 8 1 9 8 39 1 10 9 35 1 11 9 36 1 12 10 12 1 13 10 17 1 14 10 27 1 15 11 19 2 16 11 29 1 17 12 14 2 18 13 14 1 19 13 27 2 20 15 16 1 21 15 17 1 22 15 18 1 23 16 19 1 24 17 37 1 25 17 38 1 26 18 20 2 27 18 21 1 28 19 22 1 29 20 23 1 30 21 24 2 31 21 40 1 32 22 26 2 33 22 41 1 34 23 28 2 35 23 42 1 36 24 28 1 37 24 43 1 38 25 26 1 39 25 29 2 40 25 30 1 41 26 44 1 42 27 45 1 43 29 46 1 44 30 31 2 45 30 32 1 46 31 33 1 47 31 47 1 48 32 34 2 49 32 48 1 50 33 35 2 51 33 49 1 52 34 35 1 53 34 50 1 @SUBSTRUCTURE 1 noname 1