@MOLECULE 90480031 50 52 1 SMALL USER_CHARGES @ATOM 1 F1 -3.1309 -1.1779 -3.9647 F 1 noname -0.1645 2 F2 -3.9812 0.4239 -2.6518 F 1 noname -0.1645 3 F3 -4.3584 -1.7311 -2.1759 F 1 noname -0.1645 4 F4 0.9035 8.8933 -5.3174 F 1 noname -0.1645 5 F5 -1.1560 8.0781 -5.6433 F 1 noname -0.1645 6 F6 0.5593 7.3038 -6.8560 F 1 noname -0.1645 7 O1 5.4526 4.0224 1.9074 O.3 1 noname -0.3890 8 N1 4.4101 1.7900 -0.7696 N.3 1 noname -0.0644 9 N2 2.2454 0.9330 -1.1015 N.2 1 noname -0.2244 10 N3 3.1563 2.3833 -2.6630 N.2 1 noname -0.2156 11 N4 1.7285 3.3041 -4.2633 N.3 1 noname 0.0367 12 N5 0.9754 1.4907 -2.9940 N.2 1 noname -0.2233 13 N6 -1.1560 -0.0625 -2.1375 N.2 1 noname -0.1857 14 N7 0.1350 6.9460 -3.2794 N.2 1 noname -0.2417 15 C1 5.5713 2.9513 0.9827 C.3 1 noname 0.0722 16 C2 4.2923 2.8536 0.1486 C.3 1 noname 0.0313 17 C3 6.7644 3.2047 0.0591 C.3 1 noname -0.0351 18 C4 5.7849 1.6415 1.7441 C.3 1 noname -0.0351 19 C5 3.2900 1.7045 -1.5001 C.2 1 noname 0.1003 20 C6 1.0948 0.7901 -1.8317 C.2 1 noname 0.0912 21 C7 1.9943 2.3147 -3.3721 C.2 1 noname 0.1019 22 C8 0.0253 -0.0384 -1.4079 C.2 1 noname 0.0461 23 C9 1.1912 4.5241 -3.9002 C.2 1 noname 0.0000 24 C10 0.1657 -0.8939 -0.2680 C.2 1 noname 0.0112 25 C11 0.9810 5.4796 -4.9579 C.2 1 noname 0.0150 26 C12 -2.2375 -0.8683 -1.8548 C.2 1 noname 0.0583 27 C13 0.8565 4.8233 -2.5319 C.2 1 noname -0.0177 28 C14 0.4274 6.7419 -4.6171 C.2 1 noname 0.0485 29 C15 -0.9324 -1.7390 0.0496 C.2 1 noname -0.0204 30 C16 -2.1253 -1.7304 -0.7305 C.2 1 noname 0.0206 31 C17 0.3111 6.0795 -2.2237 C.2 1 noname 0.0052 32 C18 -3.4454 -0.8379 -2.6743 C.3 1 noname 0.4330 33 C19 0.1798 7.7699 -5.6238 C.3 1 noname 0.4330 34 H1 3.4423 2.6730 0.8066 H 1 noname 0.0462 35 H2 4.1401 3.7867 -0.3938 H 1 noname 0.0462 36 H3 5.8759 0.8193 1.0342 H 1 noname 0.0260 37 H4 6.8555 2.3825 -0.6508 H 1 noname 0.0260 38 H5 6.6122 4.1378 -0.4833 H 1 noname 0.0260 39 H6 7.6755 3.2743 0.6533 H 1 noname 0.0260 40 H7 4.9348 1.4609 2.4021 H 1 noname 0.0260 41 H8 6.6960 1.7111 2.3383 H 1 noname 0.0260 42 H9 4.5455 0.9596 -0.2869 H 1 noname 0.1313 43 H10 4.6884 3.8600 2.4990 H 1 noname 0.2108 44 H11 2.5040 3.4475 -4.8281 H 1 noname 0.1373 45 H12 1.0179 -0.8967 0.2925 H 1 noname 0.0646 46 H13 1.2228 5.2558 -5.9232 H 1 noname 0.0662 47 H14 1.0134 4.1328 -1.7976 H 1 noname 0.0655 48 H15 -0.8652 -2.3645 0.8524 H 1 noname 0.0624 49 H16 -2.9005 -2.3446 -0.4811 H 1 noname 0.0645 50 H17 0.0588 6.3365 -1.2694 H 1 noname 0.0839 @BOND 1 1 32 1 2 2 32 1 3 3 32 1 4 4 33 1 5 5 33 1 6 6 33 1 7 7 15 1 8 7 43 1 9 8 16 1 10 8 19 1 11 8 42 1 12 9 19 1 13 9 20 2 14 10 19 2 15 10 21 1 16 11 21 1 17 11 23 1 18 11 44 1 19 12 20 1 20 12 21 2 21 13 22 2 22 13 26 1 23 14 28 2 24 14 31 1 25 15 16 1 26 15 17 1 27 15 18 1 28 16 34 1 29 16 35 1 30 17 37 1 31 17 38 1 32 17 39 1 33 18 36 1 34 18 40 1 35 18 41 1 36 20 22 1 37 22 24 1 38 23 25 2 39 23 27 1 40 24 29 2 41 24 45 1 42 25 28 1 43 25 46 1 44 26 30 2 45 26 32 1 46 27 31 2 47 27 47 1 48 28 33 1 49 29 30 1 50 29 48 1 51 30 49 1 52 31 50 1 @SUBSTRUCTURE 1 noname 1