@MOLECULE 116063 71 74 1 SMALL USER_CHARGES @ATOM 1 F1 6.7861 1.4412 3.5801 F 1 noname -0.1548 2 C1 5.9634 0.7121 4.2761 C.2 1 noname 0.0796 3 C2 5.2677 1.2475 5.4025 C.2 1 noname 0.0913 4 C3 5.7211 -0.6502 3.9453 C.2 1 noname 0.0265 5 C4 4.3751 0.4979 6.2256 C.2 1 noname 0.0796 6 C5 5.3635 2.6869 5.7034 C.2 1 noname 0.0481 7 C6 4.8174 -1.4496 4.7275 C.2 1 noname 0.0121 8 F2 3.7949 1.0354 7.2586 F 1 noname -0.1548 9 C7 4.1454 -0.8580 5.8724 C.2 1 noname 0.0265 10 O1 6.1673 3.1175 6.5584 O.2 1 noname -0.2877 11 N1 4.4666 3.6117 4.9509 N.3 1 noname -0.0604 12 C8 4.5688 -2.8398 4.4012 C.2 1 noname 0.0478 13 C9 4.4696 4.9404 5.6272 C.3 1 noname 0.0189 14 C10 3.1323 3.0913 4.4494 C.3 1 noname 0.0189 15 N2 3.3367 -3.3097 4.7976 N.2 1 noname -0.2213 16 C11 5.4766 -3.7545 3.7499 C.2 1 noname 0.0415 17 C12 3.3193 5.1149 6.6732 C.3 1 noname 0.0117 18 C13 1.8622 3.6488 5.1527 C.3 1 noname 0.0117 19 C14 2.9164 -4.5985 4.6526 C.2 1 noname 0.0456 20 C15 6.6952 -3.5236 3.2804 C.1 1 noname -0.0099 21 C16 5.0223 -5.0809 3.6155 C.2 1 noname 0.0371 22 N3 2.1682 4.1673 6.5133 N.3 1 noname -0.2978 23 N4 3.7920 -5.4599 4.0605 N.2 1 noname -0.2300 24 C17 7.8044 -3.3475 2.8382 C.1 1 noname -0.0268 25 C18 5.8896 -6.0718 2.9851 C.3 1 noname 0.0467 26 C19 0.9637 4.7620 7.0904 C.3 1 noname 0.0267 27 C20 9.0265 -3.1346 2.3552 C.2 1 noname -0.0250 28 C21 6.1754 -7.2028 3.9751 C.3 1 noname -0.0597 29 C22 1.1938 5.0386 8.5775 C.3 1 noname 0.0719 30 C23 9.5464 -1.8040 2.2853 C.2 1 noname 0.0133 31 C24 9.8488 -4.2190 1.8993 C.2 1 noname -0.0239 32 O2 0.0240 5.6162 9.1381 O.3 1 noname -0.3890 33 C25 1.5098 3.7261 9.2975 C.3 1 noname -0.0351 34 C26 2.3684 6.0054 8.7407 C.3 1 noname -0.0351 35 N5 10.8211 -1.6399 1.7779 N.2 1 noname -0.2618 36 C27 11.1625 -4.0257 1.3791 C.2 1 noname -0.0301 37 C28 11.6183 -2.6783 1.3372 C.2 1 noname 0.0185 38 N6 12.8425 -2.4121 0.8617 N.3 1 noname -0.1129 39 C29 12.7376 -1.5560 -0.2538 C.3 1 noname -0.0101 40 H1 6.2318 -1.0848 3.0859 H 1 noname 0.0660 41 H2 3.4546 -1.4436 6.4789 H 1 noname 0.0660 42 H3 5.4072 4.9714 6.1822 H 1 noname 0.0449 43 H4 4.2833 5.6615 4.8313 H 1 noname 0.0449 44 H5 3.0721 3.4320 3.4158 H 1 noname 0.0449 45 H6 3.1493 2.0242 4.6713 H 1 noname 0.0449 46 H7 3.7473 4.8698 7.6452 H 1 noname 0.0444 47 H8 2.8920 6.1024 6.4991 H 1 noname 0.0444 48 H9 1.5323 4.5148 4.5788 H 1 noname 0.0444 49 H10 1.1863 2.8078 5.3072 H 1 noname 0.0444 50 H11 1.9327 -4.9230 4.9919 H 1 noname 0.1061 51 H12 5.3137 -6.4932 2.1611 H 1 noname 0.0329 52 H13 6.8323 -5.5620 2.7866 H 1 noname 0.0329 53 H14 0.8357 5.7235 6.5931 H 1 noname 0.0460 54 H15 0.1870 4.0012 7.0139 H 1 noname 0.0460 55 H16 6.0804 -6.8268 4.9937 H 1 noname 0.0234 56 H17 5.4619 -8.0118 3.8184 H 1 noname 0.0234 57 H18 7.1876 -7.5757 3.8184 H 1 noname 0.0234 58 H19 8.9815 -0.9312 2.6126 H 1 noname 0.0853 59 H20 9.4580 -5.2352 1.9504 H 1 noname 0.0637 60 H21 0.0807 5.5882 10.0960 H 1 noname 0.2108 61 H22 1.4717 3.8846 10.3752 H 1 noname 0.0260 62 H23 0.7762 2.9710 9.0151 H 1 noname 0.0260 63 H24 2.5067 3.3877 9.0151 H 1 noname 0.0260 64 H25 2.5627 6.1654 9.8012 H 1 noname 0.0260 65 H26 3.2552 5.5827 8.2685 H 1 noname 0.0260 66 H27 2.1240 6.9570 8.2685 H 1 noname 0.0260 67 H28 11.7795 -4.8558 1.0351 H 1 noname 0.0656 68 H29 13.6874 -2.7871 1.2685 H 1 noname 0.1292 69 H30 12.6521 -2.1520 -1.1624 H 1 noname 0.0396 70 H31 11.8537 -0.9271 -0.1473 H 1 noname 0.0396 71 H32 13.6258 -0.9271 -0.3140 H 1 noname 0.0396 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 29 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 36 2 39 35 37 2 40 36 37 1 41 37 38 1 42 38 39 1 43 4 40 1 44 9 41 1 45 13 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 30 58 1 62 31 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 70 36 67 1 71 38 68 1 72 39 69 1 73 39 70 1 74 39 71 1 @SUBSTRUCTURE 1 noname 1