@MOLECULE 50300092 56 61 1 SMALL USER_CHARGES @ATOM 1 F1 5.9352 4.4654 3.9940 F 1 noname -0.1691 2 C1 5.0501 5.2040 3.2519 C.3 1 noname 0.4059 3 F2 4.9351 6.4584 3.7932 F 1 noname -0.1691 4 F3 5.5056 5.3027 1.9626 F 1 noname -0.1691 5 C2 3.6824 4.5183 3.2585 C.3 1 noname 0.0427 6 N1 2.7721 5.2779 2.4953 N.3 1 noname 0.0499 7 N2 2.0074 6.2365 2.9431 N.2 1 noname -0.2868 8 C3 2.5389 5.1426 1.1790 C.2 1 noname 0.1134 9 C4 1.1978 6.7304 1.9857 C.2 1 noname 0.0339 10 N3 3.2230 4.4669 0.2055 N.2 1 noname -0.2419 11 C5 1.4819 5.9637 0.8585 C.2 1 noname -0.0157 12 C6 2.8434 4.5277 -1.1116 C.2 1 noname 0.0748 13 C7 0.9869 5.9343 -0.4634 C.2 1 noname 0.0580 14 N4 1.7217 5.2409 -1.4039 N.2 1 noname -0.2575 15 C8 3.5739 3.8876 -2.1059 C.2 1 noname -0.0184 16 N5 -0.1213 6.6074 -0.8692 N.3 1 noname -0.0844 17 C9 3.1630 3.9682 -3.4313 C.2 1 noname -0.0118 18 C10 4.7154 3.1668 -1.7748 C.2 1 noname -0.0118 19 C11 -1.4613 6.3180 -0.4571 C.3 1 noname 0.0419 20 C12 -0.1321 7.6090 -1.8895 C.3 1 noname 0.0314 21 C13 3.8936 3.3281 -4.4256 C.2 1 noname -0.0222 22 C14 5.4459 2.5267 -2.7691 C.2 1 noname -0.0222 23 C15 -2.0746 7.4509 0.3869 C.3 1 noname 0.0632 24 C16 -2.2414 6.4740 -1.7487 C.3 1 noname -0.0071 25 C17 -1.6599 7.8789 -1.8402 C.3 1 noname 0.0724 26 C18 5.0350 2.6073 -4.0945 C.2 1 noname -0.0033 27 O1 -2.0830 8.5062 -0.6027 O.3 1 noname -0.3750 28 N6 5.7393 1.9902 -5.0530 N.3 1 noname -0.1342 29 C19 5.1214 1.5388 -6.1530 C.2 1 noname 0.0391 30 O2 3.8881 1.6933 -6.2850 O.2 1 noname -0.2744 31 N7 5.8257 0.9217 -7.1115 N.3 1 noname -0.0563 32 C20 5.1755 0.4467 -8.2690 C.3 1 noname 0.0154 33 C21 6.1998 -0.2116 -9.1955 C.3 1 noname -0.0358 34 C22 5.6966 1.2023 -9.4931 C.3 1 noname -0.0358 35 H1 3.7763 3.5678 2.7334 H 1 noname 0.0585 36 H2 3.2952 4.5423 4.2772 H 1 noname 0.0585 37 H3 0.4871 7.5494 2.0960 H 1 noname 0.0865 38 H4 2.2679 4.5335 -3.6910 H 1 noname 0.0630 39 H5 5.0376 3.1035 -0.7354 H 1 noname 0.0630 40 H6 -1.4289 5.3612 0.0640 H 1 noname 0.0496 41 H7 0.4212 8.4759 -1.5283 H 1 noname 0.0462 42 H8 0.1434 7.1419 -2.8351 H 1 noname 0.0462 43 H9 3.5714 3.3914 -5.4650 H 1 noname 0.0639 44 H10 6.3410 1.9615 -2.5094 H 1 noname 0.0639 45 H11 -3.1092 7.2091 0.6302 H 1 noname 0.0583 46 H12 -1.3812 7.7365 1.1779 H 1 noname 0.0583 47 H13 -1.8419 5.8286 -2.5310 H 1 noname 0.0310 48 H14 -3.3146 6.5015 -1.5601 H 1 noname 0.0310 49 H15 -1.9886 8.5372 -2.6444 H 1 noname 0.0617 50 H16 6.7359 1.8654 -4.9464 H 1 noname 0.1384 51 H17 6.8196 0.8175 -6.9656 H 1 noname 0.1326 52 H18 4.2093 0.1948 -7.8319 H 1 noname 0.0469 53 H19 7.2152 -0.2788 -8.8047 H 1 noname 0.0283 54 H20 5.8128 -0.9968 -9.8449 H 1 noname 0.0283 55 H21 4.9991 1.2894 -10.3262 H 1 noname 0.0283 56 H22 6.4015 2.0075 -9.2859 H 1 noname 0.0283 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 2 19 15 18 1 20 19 16 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 19 24 1 26 25 20 1 27 21 26 2 28 22 26 1 29 23 27 1 30 24 25 1 31 25 27 1 32 26 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 33 34 1 40 5 35 1 41 5 36 1 42 9 37 1 43 17 38 1 44 18 39 1 45 19 40 1 46 20 41 1 47 20 42 1 48 21 43 1 49 22 44 1 50 23 45 1 51 23 46 1 52 24 47 1 53 24 48 1 54 25 49 1 55 28 50 1 56 31 51 1 57 32 52 1 58 33 53 1 59 33 54 1 60 34 55 1 61 34 56 1 @SUBSTRUCTURE 1 noname 1