@MOLECULE 116075 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 4.3838 -0.0287 3.1090 F 1 noname -0.1435 2 C1 3.5718 -1.0379 2.6599 C.3 1 noname 0.5273 3 F2 4.2908 -2.2026 2.5818 F 1 noname -0.1435 4 F3 3.0869 -0.7161 1.4185 F 1 noname -0.1435 5 O1 2.4881 -1.2102 3.5612 O.3 1 noname -0.2022 6 C2 1.6885 -2.2039 3.1189 C.2 1 noname 0.0524 7 C3 0.5967 -1.9430 2.2451 C.2 1 noname 0.0347 8 C4 1.9016 -3.5489 3.5052 C.2 1 noname 0.0201 9 C5 0.3915 -0.5393 1.8719 C.2 1 noname 0.0289 10 C6 -0.2993 -2.9472 1.7643 C.2 1 noname 0.0008 11 C7 1.0514 -4.6048 3.0299 C.2 1 noname -0.0030 12 O2 0.2352 0.3311 2.7554 O.2 1 noname -0.2919 13 N1 0.3709 -0.1576 0.4250 N.3 1 noname -0.0644 14 C8 -0.0544 -4.2882 2.1476 C.2 1 noname -0.0230 15 C9 1.2871 -5.9776 3.4498 C.2 1 noname 0.0476 16 C10 -0.1068 1.2292 0.3380 C.3 1 noname 0.0218 17 C11 -0.6151 -0.8113 -0.4726 C.3 1 noname 0.0077 18 N2 0.4481 -6.9104 2.8826 N.2 1 noname -0.2224 19 C12 2.2843 -6.4345 4.3901 C.2 1 noname 0.0405 20 C13 -1.6487 1.2011 0.3094 C.3 1 noname 0.0235 21 C14 -1.9927 -0.1526 -0.3105 C.3 1 noname -0.0229 22 C15 0.4829 -8.2457 3.1470 C.2 1 noname 0.0454 23 C16 3.2006 -5.7570 5.0723 C.1 1 noname -0.0101 24 C17 2.3027 -7.8159 4.6468 C.2 1 noname 0.0369 25 N3 -2.1590 1.2429 1.6833 N.3 1 noname -0.3050 26 N4 1.4279 -8.6606 4.0385 N.2 1 noname -0.2311 27 C18 4.0506 -5.1907 5.7164 C.1 1 noname -0.0269 28 C19 3.2814 -8.3555 5.5863 C.3 1 noname 0.0467 29 C20 -3.6206 1.2164 1.6613 C.3 1 noname -0.0133 30 C21 -1.7035 2.4696 2.3352 C.3 1 noname -0.0133 31 C22 4.9836 -4.5522 6.4192 C.2 1 noname -0.0258 32 C23 2.5531 -9.0441 6.7422 C.3 1 noname -0.0597 33 C24 5.2336 -3.1652 6.1754 C.2 1 noname 0.0129 34 C25 5.7532 -5.2227 7.4270 C.2 1 noname -0.0243 35 N5 6.2120 -2.5476 6.9331 N.2 1 noname -0.2633 36 C26 6.7582 -4.5651 8.1971 C.2 1 noname -0.0315 37 C27 6.9561 -3.1859 7.9038 C.2 1 noname 0.0173 38 N6 7.8820 -2.4953 8.5831 N.3 1 noname -0.1209 39 H1 2.7302 -3.7742 4.1767 H 1 noname 0.0657 40 H2 -1.1451 -2.6975 1.1237 H 1 noname 0.0631 41 H3 -0.7115 -5.0701 1.7668 H 1 noname 0.0629 42 H4 0.2022 1.7173 1.2623 H 1 noname 0.0452 43 H5 0.2390 1.6117 -0.6223 H 1 noname 0.0452 44 H6 -0.2780 -0.6089 -1.4892 H 1 noname 0.0436 45 H7 -0.7057 -1.8397 -0.1231 H 1 noname 0.0436 46 H8 -2.1021 2.0476 -0.2064 H 1 noname 0.0480 47 H9 -2.4054 0.0245 -1.3037 H 1 noname 0.0296 48 H10 -2.5613 -0.7260 0.4216 H 1 noname 0.0296 49 H11 -0.2067 -8.9432 2.6716 H 1 noname 0.1061 50 H12 3.8305 -9.1223 5.0397 H 1 noname 0.0329 51 H13 3.8097 -7.4947 5.9962 H 1 noname 0.0329 52 H14 -3.9993 1.2096 2.6833 H 1 noname 0.0394 53 H15 -3.9922 2.0999 1.1420 H 1 noname 0.0394 54 H16 -3.9600 0.3202 1.1420 H 1 noname 0.0394 55 H17 -1.7498 2.3449 3.4171 H 1 noname 0.0394 56 H18 -0.6762 2.6795 2.0373 H 1 noname 0.0394 57 H19 -2.3449 3.2991 2.0373 H 1 noname 0.0394 58 H20 2.6267 -10.1253 6.6254 H 1 noname 0.0234 59 H21 3.0098 -8.7488 7.6868 H 1 noname 0.0234 60 H22 1.5039 -8.7488 6.7380 H 1 noname 0.0234 61 H23 4.6891 -2.5899 5.4266 H 1 noname 0.0853 62 H24 5.5658 -6.2796 7.6163 H 1 noname 0.0637 63 H25 7.3378 -5.0835 8.9609 H 1 noname 0.0656 64 H26 8.7539 -2.9361 8.8391 H 1 noname 0.1257 65 H27 7.7079 -1.5339 8.8391 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 9 13 1 13 10 14 2 14 11 15 1 15 11 14 1 16 13 16 1 17 13 17 1 18 15 18 2 19 15 19 1 20 20 16 1 21 17 21 1 22 18 22 1 23 19 23 1 24 19 24 2 25 20 25 1 26 20 21 1 27 22 26 2 28 23 27 3 29 24 28 1 30 24 26 1 31 25 29 1 32 25 30 1 33 27 31 1 34 28 32 1 35 31 33 2 36 31 34 1 37 33 35 1 38 34 36 2 39 35 37 2 40 36 37 1 41 37 38 1 42 8 39 1 43 10 40 1 44 14 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 61 32 58 1 62 32 59 1 63 32 60 1 64 33 61 1 65 34 62 1 66 36 63 1 67 38 64 1 68 38 65 1 @SUBSTRUCTURE 1 noname 1