@MOLECULE 90214495 57 60 1 SMALL USER_CHARGES @ATOM 1 F1 -6.7042 -1.4159 9.1680 F 1 noname -0.1659 2 F2 -6.9239 -3.3094 7.9411 F 1 noname -0.1659 3 F3 -8.6493 -1.9925 8.2533 F 1 noname -0.1659 4 O1 -1.2482 2.8034 -1.8854 O.2 1 noname -0.2953 5 O2 -8.9080 -0.2164 6.0617 O.3 1 noname -0.2420 6 N1 -1.9464 1.0586 -0.5728 N.3 1 noname -0.0691 7 N2 -1.8440 -1.9936 1.2788 N.3 1 noname -0.1007 8 N3 -3.4124 -0.8555 5.1498 N.3 1 noname -0.1243 9 N4 0.3210 -1.8539 2.1407 N.2 1 noname -0.2414 10 N5 0.7441 -1.0435 4.2950 N.2 1 noname -0.2613 11 N6 -6.9347 0.1533 4.8860 N.2 1 noname -0.2210 12 C1 -1.6838 -1.0812 0.1932 C.3 1 noname 0.0272 13 C2 -2.6797 -1.1458 -0.9752 C.3 1 noname -0.0227 14 C3 -1.9801 0.3532 0.6424 C.3 1 noname 0.0216 15 C4 -2.5693 0.2643 -1.5889 C.3 1 noname 0.0074 16 C5 -1.0217 -1.8578 2.3591 C.2 1 noname 0.0484 17 C6 -1.5208 -1.4861 3.6274 C.2 1 noname 0.0039 18 C7 -1.2947 2.2627 -0.7587 C.2 1 noname 0.0422 19 C8 -2.9840 -1.4748 3.9066 C.3 1 noname 0.0332 20 C9 -0.5834 -1.0365 4.5972 C.2 1 noname 0.0243 21 C10 -2.4860 -0.2764 6.1127 C.3 1 noname 0.0091 22 C11 -0.9609 -0.5317 5.9359 C.3 1 noname 0.0526 23 C12 -0.5655 3.0598 0.2750 C.3 1 noname 0.0186 24 C13 -4.7727 -0.7494 5.4132 C.2 1 noname -0.0036 25 C14 1.1990 -1.4595 3.0874 C.2 1 noname 0.0512 26 C15 0.8629 2.5429 0.5072 C.3 1 noname -0.0571 27 C16 -5.3791 -1.3647 6.5251 C.2 1 noname -0.0016 28 C17 -5.6183 0.0098 4.5749 C.2 1 noname 0.0012 29 C18 -6.7614 -1.2416 6.8479 C.2 1 noname 0.0479 30 C19 -7.5411 -0.4167 5.9755 C.2 1 noname 0.0568 31 C20 -7.2912 -1.9847 8.0432 C.3 1 noname 0.4202 32 C21 -9.2874 0.6958 7.1193 C.3 1 noname 0.0440 33 H1 -0.6587 -1.1635 -0.1961 H 1 noname 0.0482 34 H2 -3.6869 -1.2949 -0.5862 H 1 noname 0.0296 35 H3 -2.4643 -1.9450 -1.6844 H 1 noname 0.0296 36 H4 -2.9845 0.4021 1.0631 H 1 noname 0.0452 37 H5 -1.3053 0.7552 1.3981 H 1 noname 0.0452 38 H6 -3.5678 0.6516 -1.7916 H 1 noname 0.0436 39 H7 -1.9691 0.3177 -2.4972 H 1 noname 0.0436 40 H8 -2.7683 -1.9868 1.5732 H 1 noname 0.1300 41 H9 -3.5098 -1.0133 3.0708 H 1 noname 0.0487 42 H10 -3.3904 -2.4831 3.8283 H 1 noname 0.0487 43 H11 -2.7870 -0.5586 7.1216 H 1 noname 0.0438 44 H12 -2.6223 0.7998 6.0056 H 1 noname 0.0438 45 H13 -0.6190 -1.2320 6.6980 H 1 noname 0.0345 46 H14 -0.3821 0.3620 6.1690 H 1 noname 0.0345 47 H15 -1.1193 3.0311 1.2134 H 1 noname 0.0358 48 H16 -0.4411 4.0773 -0.0955 H 1 noname 0.0358 49 H17 2.1962 -1.4581 2.8759 H 1 noname 0.1062 50 H18 1.3516 3.1538 1.2662 H 1 noname 0.0235 51 H19 0.8242 1.5070 0.8442 H 1 noname 0.0235 52 H20 1.4262 2.6011 -0.4241 H 1 noname 0.0235 53 H21 -4.7838 -1.9340 7.1171 H 1 noname 0.0647 54 H22 -5.2455 0.4602 3.7328 H 1 noname 0.0857 55 H23 -10.3716 0.8078 7.1310 H 1 noname 0.0535 56 H24 -8.9527 0.2999 8.0781 H 1 noname 0.0535 57 H25 -8.8238 1.6668 6.9454 H 1 noname 0.0535 @BOND 1 1 31 1 2 2 31 1 3 3 31 1 4 4 18 2 5 5 30 1 6 5 32 1 7 6 14 1 8 6 15 1 9 6 18 1 10 12 7 1 11 7 16 1 12 7 40 1 13 8 19 1 14 8 21 1 15 8 24 1 16 9 16 2 17 9 25 1 18 10 20 1 19 10 25 2 20 11 28 2 21 11 30 1 22 12 13 1 23 12 14 1 24 12 33 1 25 13 15 1 26 13 34 1 27 13 35 1 28 14 36 1 29 14 37 1 30 15 38 1 31 15 39 1 32 16 17 1 33 17 19 1 34 17 20 2 35 18 23 1 36 19 41 1 37 19 42 1 38 20 22 1 39 21 22 1 40 21 43 1 41 21 44 1 42 22 45 1 43 22 46 1 44 23 26 1 45 23 47 1 46 23 48 1 47 24 27 2 48 24 28 1 49 25 49 1 50 26 50 1 51 26 51 1 52 26 52 1 53 27 29 1 54 27 53 1 55 28 54 1 56 29 30 2 57 29 31 1 58 32 55 1 59 32 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1